(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C31H34BrCl2N3O4S — CID 100576694

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34BrCl2N3O4S/c1-2-29(31(39)35-24-11-5-3-6-12-24)36(20-22-16-17-27(33)28(34)18-22)30(38)21-37(25-13-9-10-23(32)19-25)42(40,41)26-14-7-4-8-15-26/h4,7-10,13-19,24,29H,2-3,5-6,11-12,20-21H2,1H3,(H,35,39)/t29-/m1/s1
InChIKeySDPKWUWYZFMJFL-GDLZYMKVSA-N
MW695.51 g/mol
LogP7.21
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100576694) has the molecular formula C31H34BrCl2N3O4S and a molecular weight of 695.51 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100576694
Molecular FormulaC31H34BrCl2N3O4S
Molecular Weight695.51 g/mol
Exact Mass693.08
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34BrCl2N3O4S/c1-2-29(31(39)35-24-11-5-3-6-12-24)36(20-22-16-17-27(33)28(34)18-22)30(38)21-37(25-13-9-10-23(32)19-25)42(40,41)26-14-7-4-8-15-26/h4,7-10,13-19,24,29H,2-3,5-6,11-12,20-21H2,1H3,(H,35,39)/t29-/m1/s1
InChIKeySDPKWUWYZFMJFL-GDLZYMKVSA-N
XLogP7.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.51
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100577004
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100583047
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100578900
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642744
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579034
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640764
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645442
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132647560
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061639
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641475
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062518
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125051811

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100576694) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is SDPKWUWYZFMJFL-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34BrCl2N3O4S/c1-2-29(31(39)35-24-11-5-3-6-12-24)36(20-22-16-17-27(33)28(34)18-22)30(38)21-37(25-13-9-10-23(32)19-25)42(40,41)26-14-7-4-8-15-26/h4,7-10,13-19,24,29H,2-3,5-6,11-12,20-21H2,1H3,(H,35,39)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 695.51 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100576694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).