(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C25H30BrCl2N3O4S — CID 100562144

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C25H30BrCl2N3O4S/c1-17(25(33)29-20-10-4-3-5-11-20)30(15-18-8-6-9-19(26)14-18)23(32)16-31(36(2,34)35)22-13-7-12-21(27)24(22)28/h6-9,12-14,17,20H,3-5,10-11,15-16H2,1-2H3,(H,29,33)/t17-/m0/s1
InChIKeyDJDJZSMUERGWSW-KRWDZBQOSA-N
MW619.41 g/mol
LogP5.39
Rot. Bonds9

About (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100562144) has the molecular formula C25H30BrCl2N3O4S and a molecular weight of 619.41 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100562144
Molecular FormulaC25H30BrCl2N3O4S
Molecular Weight619.41 g/mol
Exact Mass617.05
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C25H30BrCl2N3O4S/c1-17(25(33)29-20-10-4-3-5-11-20)30(15-18-8-6-9-19(26)14-18)23(32)16-31(36(2,34)35)22-13-7-12-21(27)24(22)28/h6-9,12-14,17,20H,3-5,10-11,15-16H2,1-2H3,(H,29,33)/t17-/m0/s1
InChIKeyDJDJZSMUERGWSW-KRWDZBQOSA-N
XLogP5.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.41
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175126
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198908
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560912
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132623001
2-[(3-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175128
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562579
N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132634587
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100550659
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561392
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174970
(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561814
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125093646

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 100562144) is (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is DJDJZSMUERGWSW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30BrCl2N3O4S/c1-17(25(33)29-20-10-4-3-5-11-20)30(15-18-8-6-9-19(26)14-18)23(32)16-31(36(2,34)35)22-13-7-12-21(27)24(22)28/h6-9,12-14,17,20H,3-5,10-11,15-16H2,1-2H3,(H,29,33)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 619.41 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100562144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).