(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

C22H24ClN5O5S2 — CID 99942502

IUPAC(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H24ClN5O5S2/c1-4-20(28(34(3,30)31)18-9-5-16(23)6-10-18)21(29)26-17-7-11-19(12-8-17)35(32,33)27-22-24-14-13-15(2)25-22/h5-14,20H,4H2,1-3H3,(H,26,29)(H,24,25,27)/t20-/m0/s1
InChIKeyHVUOGZLNALNIBU-FQEVSTJZSA-N
MW538.05 g/mol
LogP3.42
Rot. Bonds9

About (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (PubChem CID 99942502) has the molecular formula C22H24ClN5O5S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
PubChem CID99942502
Molecular FormulaC22H24ClN5O5S2
Molecular Weight538.05 g/mol
Exact Mass537.09
IUPAC Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H24ClN5O5S2/c1-4-20(28(34(3,30)31)18-9-5-16(23)6-10-18)21(29)26-17-7-11-19(12-8-17)35(32,33)27-22-24-14-13-15(2)25-22/h5-14,20H,4H2,1-3H3,(H,26,29)(H,24,25,27)/t20-/m0/s1
InChIKeyHVUOGZLNALNIBU-FQEVSTJZSA-N
XLogP3.42
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 43908051
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99644487
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94864383
2-(4-methyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 46763491
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 94012165
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94864743
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43907900
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 99949700
4-chloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 6465342
(2R)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylbutanamide
CID 1273275
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 99939935
2-(4-chloro-2-methylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 2932272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (CID 99942502) is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The InChIKey is HVUOGZLNALNIBU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24ClN5O5S2/c1-4-20(28(34(3,30)31)18-9-5-16(23)6-10-18)21(29)26-17-7-11-19(12-8-17)35(32,33)27-22-24-14-13-15(2)25-22/h5-14,20H,4H2,1-3H3,(H,26,29)(H,24,25,27)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 538.05 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 99942502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).