(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C30H35Cl2N3O4S — CID 100591425

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-5-16-33-30(37)28(6-2)34(19-23-12-15-26(31)27(32)18-23)29(36)20-35(24-9-7-8-22(4)17-24)40(38,39)25-13-10-21(3)11-14-25/h7-15,17-18,28H,5-6,16,19-20H2,1-4H3,(H,33,37)/t28-/m0/s1
InChIKeyNSTYVHAYZKIJKL-NDEPHWFRSA-N
MW604.60 g/mol
LogP6.14
Rot. Bonds12

About (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100591425) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100591425
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-5-16-33-30(37)28(6-2)34(19-23-12-15-26(31)27(32)18-23)29(36)20-35(24-9-7-8-22(4)17-24)40(38,39)25-13-10-21(3)11-14-25/h7-15,17-18,28H,5-6,16,19-20H2,1-4H3,(H,33,37)/t28-/m0/s1
InChIKeyNSTYVHAYZKIJKL-NDEPHWFRSA-N
XLogP6.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100590646
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595010
2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132694332
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132756382
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132694107
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100575887
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591930
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755608
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132753694
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592986
2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 132698671
2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132695992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100591425) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is NSTYVHAYZKIJKL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-5-16-33-30(37)28(6-2)34(19-23-12-15-26(31)27(32)18-23)29(36)20-35(24-9-7-8-22(4)17-24)40(38,39)25-13-10-21(3)11-14-25/h7-15,17-18,28H,5-6,16,19-20H2,1-4H3,(H,33,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 604.60 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100591425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).