(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone

C33H39ClN4O4S — CID 138665477

IUPAC(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
SMILESNC1CC2CCC(C1)N2C(=O)[C@@H]1C[C@@H](Nc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C33H39ClN4O4S/c34-23-7-9-25(10-8-23)36-26-19-32(33(39)38-27-11-12-28(38)18-24(35)17-27)37(20-26)43(40,41)31-14-6-21-15-30(13-5-22(21)16-31)42-29-3-1-2-4-29/h5-10,13-16,24,26-29,32,36H,1-4,11-12,17-20,35H2/t24?,26-,27?,28?,32+/m1/s1
InChIKeyJLFDSLDBMVICPI-IJEUPEPKSA-N
MW623.22 g/mol
LogP5.54
Rot. Bonds7

About (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 138665477) has the molecular formula C33H39ClN4O4S and a molecular weight of 623.22 g/mol. Its IUPAC name is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID138665477
Molecular FormulaC33H39ClN4O4S
Molecular Weight623.22 g/mol
Exact Mass622.24
IUPAC Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
SMILESNC1CC2CCC(C1)N2C(=O)[C@@H]1C[C@@H](Nc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C33H39ClN4O4S/c34-23-7-9-25(10-8-23)36-26-19-32(33(39)38-27-11-12-28(38)18-24(35)17-27)37(20-26)43(40,41)31-14-6-21-15-30(13-5-22(21)16-31)42-29-3-1-2-4-29/h5-10,13-16,24,26-29,32,36H,1-4,11-12,17-20,35H2/t24?,26-,27?,28?,32+/m1/s1
InChIKeyJLFDSLDBMVICPI-IJEUPEPKSA-N
XLogP5.54
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.22
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone with MolForge

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Related Compounds

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4S)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665480
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 138634843
[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
CID 138664937
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135175194
tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
CID 138664930
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665234
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 161252199
N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 142387311
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135175225
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide
CID 135175550
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 157206081
methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 138665482

Frequently Asked Questions

What is the IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone (CID 138665477) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone is NC1CC2CCC(C1)N2C(=O)[C@@H]1C[C@@H](Nc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.
What is the InChIKey of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is JLFDSLDBMVICPI-IJEUPEPKSA-N. The full InChI is InChI=1S/C33H39ClN4O4S/c34-23-7-9-25(10-8-23)36-26-19-32(33(39)38-27-11-12-28(38)18-24(35)17-27)37(20-26)43(40,41)31-14-6-21-15-30(13-5-22(21)16-31)42-29-3-1-2-4-29/h5-10,13-16,24,26-29,32,36H,1-4,11-12,17-20,35H2/t24?,26-,27?,28?,32+/m1/s1.
What are the key properties of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone?
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 623.22 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 138665477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).