N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C29H32BrF2N3O4S — CID 135155092

IUPACN-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESN[C@@H]1CCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C29H32BrF2N3O4S/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2/t23-,27-/m1/s1
InChIKeyMMNSGUFZQYSBHT-YIXXDRMTSA-N
MW636.56 g/mol
LogP5.31
Rot. Bonds8

About N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 135155092) has the molecular formula C29H32BrF2N3O4S and a molecular weight of 636.56 g/mol. Its IUPAC name is N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
PubChem CID135155092
Molecular FormulaC29H32BrF2N3O4S
Molecular Weight636.56 g/mol
Exact Mass635.13
IUPAC NameN-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESN[C@@H]1CCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C29H32BrF2N3O4S/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2/t23-,27-/m1/s1
InChIKeyMMNSGUFZQYSBHT-YIXXDRMTSA-N
XLogP5.31
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide with MolForge

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Related Compounds

N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 135155057
N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155058
[[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
CID 135155059
N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 135155060
N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155061
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide
CID 135155094
N-[3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155095
N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155097
N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
CID 135155099
N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 135155100
N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155101
[[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
CID 135155102

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 135155092) is N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is N[C@@H]1CCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1.
What is the InChIKey of N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The InChIKey is MMNSGUFZQYSBHT-YIXXDRMTSA-N. The full InChI is InChI=1S/C29H32BrF2N3O4S/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2/t23-,27-/m1/s1.
What are the key properties of N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 636.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[(3R)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 135155092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).