N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide

C31H31ClN4O6S — CID 58733158

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
SMILESCS(=O)(=O)NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3ccccc3o2)CC1
InChIInChI=1S/C31H31ClN4O6S/c1-43(40,41)33-20-22-6-2-4-8-26(22)35-14-16-36(17-15-35)31(39)25(18-21-10-12-23(32)13-11-21)34-30(38)29-19-27(37)24-7-3-5-9-28(24)42-29/h2-13,19,25,33H,14-18,20H2,1H3,(H,34,38)/t25-/m1/s1
InChIKeyZMESINBFCQCKEQ-RUZDIDTESA-N
MW623.13 g/mol
LogP3.19
Rot. Bonds9

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58733158) has the molecular formula C31H31ClN4O6S and a molecular weight of 623.13 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
PubChem CID58733158
Molecular FormulaC31H31ClN4O6S
Molecular Weight623.13 g/mol
Exact Mass622.17
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
SMILESCS(=O)(=O)NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3ccccc3o2)CC1
InChIInChI=1S/C31H31ClN4O6S/c1-43(40,41)33-20-22-6-2-4-8-26(22)35-14-16-36(17-15-35)31(39)25(18-21-10-12-23(32)13-11-21)34-30(38)29-19-27(37)24-7-3-5-9-28(24)42-29/h2-13,19,25,33H,14-18,20H2,1H3,(H,34,38)/t25-/m1/s1
InChIKeyZMESINBFCQCKEQ-RUZDIDTESA-N
XLogP3.19
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.13
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
CID 58733025
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropyl(methyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
CID 89346320
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide
CID 58768441
N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide
CID 58768360
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
CID 58768257
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carboxamide
CID 58768447
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6,7-dimethoxy-4-oxochromene-2-carboxamide
CID 58768354
6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide
CID 58768255
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
CID 58768281
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-prop-2-enoxychromene-2-carboxamide
CID 58768432
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-8-hydroxy-4-oxochromene-2-carboxamide
CID 58733124
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide
CID 58733118

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide (CID 58733158) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide is CS(=O)(=O)NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3ccccc3o2)CC1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?
The InChIKey is ZMESINBFCQCKEQ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H31ClN4O6S/c1-43(40,41)33-20-22-6-2-4-8-26(22)35-14-16-36(17-15-35)31(39)25(18-21-10-12-23(32)13-11-21)34-30(38)29-19-27(37)24-7-3-5-9-28(24)42-29/h2-13,19,25,33H,14-18,20H2,1H3,(H,34,38)/t25-/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 623.13 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamidomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58733158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).