(2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

C34H45ClN4O4S — CID 54581243

IUPAC(2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C34H45ClN4O4S/c1-25-22-32(43-5)26(2)27(3)33(25)44(41,42)36-31(23-28-12-14-30(35)15-13-28)34(40)39(24-29-10-7-6-8-11-29)17-9-16-38-20-18-37(4)19-21-38/h6-8,10-15,22,31,36H,9,16-21,23-24H2,1-5H3/t31-/m1/s1
InChIKeyKLVMIPGFTQDCHG-WJOKGBTCSA-N
MW641.28 g/mol
LogP4.83
Rot. Bonds13

About (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

(2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 54581243) has the molecular formula C34H45ClN4O4S and a molecular weight of 641.28 g/mol. Its IUPAC name is (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID54581243
Molecular FormulaC34H45ClN4O4S
Molecular Weight641.28 g/mol
Exact Mass640.29
IUPAC Name(2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C34H45ClN4O4S/c1-25-22-32(43-5)26(2)27(3)33(25)44(41,42)36-31(23-28-12-14-30(35)15-13-28)34(40)39(24-29-10-7-6-8-11-29)17-9-16-38-20-18-37(4)19-21-38/h6-8,10-15,22,31,36H,9,16-21,23-24H2,1-5H3/t31-/m1/s1
InChIKeyKLVMIPGFTQDCHG-WJOKGBTCSA-N
XLogP4.83
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.28
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 54580270
(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide
CID 54582853
(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30143310
(2R)-N,N-diethyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 30142897
(2R)-N-(4-chlorophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537449
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride
CID 21092277
2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
CID 132693774
(2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862990
N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43889202
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 24642020
2,4-dichloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42704417
N-[1-(4-chlorophenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871442

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 54581243) is (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is COc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C.
What is the InChIKey of (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is KLVMIPGFTQDCHG-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H45ClN4O4S/c1-25-22-32(43-5)26(2)27(3)33(25)44(41,42)36-31(23-28-12-14-30(35)15-13-28)34(40)39(24-29-10-7-6-8-11-29)17-9-16-38-20-18-37(4)19-21-38/h6-8,10-15,22,31,36H,9,16-21,23-24H2,1-5H3/t31-/m1/s1.
What are the key properties of (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
(2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 641.28 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 54581243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).