N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C28H28Cl2N4O4S — CID 139577547

IUPACN-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CC[C@@H](O)C1)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H28Cl2N4O4S/c1-33(28(36)14-20-7-10-25(29)26(30)13-20)27(18-34-12-11-23(35)17-34)21-3-2-4-22(15-21)32-39(37,38)24-8-5-19(16-31)6-9-24/h2-10,13,15,23,27,32,35H,11-12,14,17-18H2,1H3/t23-,27?/m1/s1
InChIKeyYAKXOVDSMFEQNT-BRIWLPCBSA-N
MW587.53 g/mol
LogP4.47
Rot. Bonds9

About N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 139577547) has the molecular formula C28H28Cl2N4O4S and a molecular weight of 587.53 g/mol. Its IUPAC name is N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID139577547
Molecular FormulaC28H28Cl2N4O4S
Molecular Weight587.53 g/mol
Exact Mass586.12
IUPAC NameN-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CC[C@@H](O)C1)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H28Cl2N4O4S/c1-33(28(36)14-20-7-10-25(29)26(30)13-20)27(18-34-12-11-23(35)17-34)21-3-2-4-22(15-21)32-39(37,38)24-8-5-19(16-31)6-9-24/h2-10,13,15,23,27,32,35H,11-12,14,17-18H2,1H3/t23-,27?/m1/s1
InChIKeyYAKXOVDSMFEQNT-BRIWLPCBSA-N
XLogP4.47
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
CID 123295734
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 144767919
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride
CID 23594235
2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 67854380
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 58689371
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate
CID 121348131
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 139577547) is N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CC[C@@H](O)C1)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is YAKXOVDSMFEQNT-BRIWLPCBSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4S/c1-33(28(36)14-20-7-10-25(29)26(30)13-20)27(18-34-12-11-23(35)17-34)21-3-2-4-22(15-21)32-39(37,38)24-8-5-19(16-31)6-9-24/h2-10,13,15,23,27,32,35H,11-12,14,17-18H2,1H3/t23-,27?/m1/s1.
What are the key properties of N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 587.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 139577547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).