(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

C22H24ClN5O5S2 — CID 94864743

IUPAC(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H24ClN5O5S2/c1-14-13-15(2)25-22(24-14)27-35(32,33)20-11-7-18(8-12-20)26-21(29)16(3)28(34(4,30)31)19-9-5-17(23)6-10-19/h5-13,16H,1-4H3,(H,26,29)(H,24,25,27)/t16-/m1/s1
InChIKeyWUNQKXLKFYMAIA-MRXNPFEDSA-N
MW538.05 g/mol
LogP3.34
Rot. Bonds8

About (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 94864743) has the molecular formula C22H24ClN5O5S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
PubChem CID94864743
Molecular FormulaC22H24ClN5O5S2
Molecular Weight538.05 g/mol
Exact Mass537.09
IUPAC Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H24ClN5O5S2/c1-14-13-15(2)25-22(24-14)27-35(32,33)20-11-7-18(8-12-20)26-21(29)16(3)28(34(4,30)31)19-9-5-17(23)6-10-19/h5-13,16H,1-4H3,(H,26,29)(H,24,25,27)/t16-/m1/s1
InChIKeyWUNQKXLKFYMAIA-MRXNPFEDSA-N
XLogP3.34
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94864617
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99644487
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126415837
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 5175766
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 124554196
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 99644767
2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]propanamide
CID 3893347
2-(4-methyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 46763491
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 99950175
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25034798
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 126414588

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 94864743) is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)n1.
What is the InChIKey of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The InChIKey is WUNQKXLKFYMAIA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24ClN5O5S2/c1-14-13-15(2)25-22(24-14)27-35(32,33)20-11-7-18(8-12-20)26-21(29)16(3)28(34(4,30)31)19-9-5-17(23)6-10-19/h5-13,16H,1-4H3,(H,26,29)(H,24,25,27)/t16-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 538.05 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 94864743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).