N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide

C34H40BrF2N3O4S — CID 135175657

IUPACN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide
SMILESCC(C)N([C@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C34H40BrF2N3O4S/c1-21(2)40(45(42,43)31-16-8-22-17-30(15-7-23(22)18-31)44-29-5-3-4-6-29)32(34(36,37)24-9-11-25(35)12-10-24)33(41)39-27-13-14-28(39)20-26(38)19-27/h7-12,15-18,21,26-29,32H,3-6,13-14,19-20,38H2,1-2H3/t26?,27?,28?,32-/m1/s1
InChIKeyOLZFQCKJAQTKDG-AOIZSCLUSA-N
MW704.68 g/mol
LogP6.96
Rot. Bonds9

About N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide (PubChem CID 135175657) has the molecular formula C34H40BrF2N3O4S and a molecular weight of 704.68 g/mol. Its IUPAC name is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide
PubChem CID135175657
Molecular FormulaC34H40BrF2N3O4S
Molecular Weight704.68 g/mol
Exact Mass703.19
IUPAC NameN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide
SMILESCC(C)N([C@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C34H40BrF2N3O4S/c1-21(2)40(45(42,43)31-16-8-22-17-30(15-7-23(22)18-31)44-29-5-3-4-6-29)32(34(36,37)24-9-11-25(35)12-10-24)33(41)39-27-13-14-28(39)20-26(38)19-27/h7-12,15-18,21,26-29,32H,3-6,13-14,19-20,38H2,1-2H3/t26?,27?,28?,32-/m1/s1
InChIKeyOLZFQCKJAQTKDG-AOIZSCLUSA-N
XLogP6.96
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide?
The IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide (CID 135175657) is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide is CC(C)N([C@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.
What is the InChIKey of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide?
The InChIKey is OLZFQCKJAQTKDG-AOIZSCLUSA-N. The full InChI is InChI=1S/C34H40BrF2N3O4S/c1-21(2)40(45(42,43)31-16-8-22-17-30(15-7-23(22)18-31)44-29-5-3-4-6-29)32(34(36,37)24-9-11-25(35)12-10-24)33(41)39-27-13-14-28(39)20-26(38)19-27/h7-12,15-18,21,26-29,32H,3-6,13-14,19-20,38H2,1-2H3/t26?,27?,28?,32-/m1/s1.
What are the key properties of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide?
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide has a molecular weight of 704.68 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide is sourced from PubChem (CID 135175657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).