N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide

C30H35N7O4S2 — CID 67429342

IUPACN-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide
SMILESCCN(N1CCCC1)S(=O)(=O)c1ccc(Nc2ncc(Nc3cc(S(=O)(=O)NCc4ccccc4)ccc3C)cn2)cc1
InChIInChI=1S/C30H35N7O4S2/c1-3-37(36-17-7-8-18-36)43(40,41)27-15-12-25(13-16-27)35-30-31-21-26(22-32-30)34-29-19-28(14-11-23(29)2)42(38,39)33-20-24-9-5-4-6-10-24/h4-6,9-16,19,21-22,33-34H,3,7-8,17-18,20H2,1-2H3,(H,31,32,35)
InChIKeyDBXCIDSHVQVEHX-UHFFFAOYSA-N
MW621.79 g/mol
LogP4.77
Rot. Bonds12

About N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide

N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide (PubChem CID 67429342) has the molecular formula C30H35N7O4S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide
PubChem CID67429342
Molecular FormulaC30H35N7O4S2
Molecular Weight621.79 g/mol
Exact Mass621.22
IUPAC NameN-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide
SMILESCCN(N1CCCC1)S(=O)(=O)c1ccc(Nc2ncc(Nc3cc(S(=O)(=O)NCc4ccccc4)ccc3C)cn2)cc1
InChIInChI=1S/C30H35N7O4S2/c1-3-37(36-17-7-8-18-36)43(40,41)27-15-12-25(13-16-27)35-30-31-21-26(22-32-30)34-29-19-28(14-11-23(29)2)42(38,39)33-20-24-9-5-4-6-10-24/h4-6,9-16,19,21-22,33-34H,3,7-8,17-18,20H2,1-2H3,(H,31,32,35)
InChIKeyDBXCIDSHVQVEHX-UHFFFAOYSA-N
XLogP4.77
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.79
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide
CID 24961821
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]-5-(quinolin-2-ylamino)benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide
CID 159710859
N-benzyl-3-(4-cyclopentylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 55585013
5-(benzylsulfamoyl)-N-[4-(diethylcarbamoyl)phenyl]-2-methylbenzamide
CID 34543324
5-(benzylsulfamoyl)-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-methylbenzamide
CID 55844468
N-benzyl-4-piperidin-1-ylbenzenesulfonamide
CID 735438
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037
N-benzyl-6-(propylamino)pyridine-3-sulfonamide
CID 62148374
N-benzyl-4-methyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 4808018
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide (CID 67429342) is N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide is CCN(N1CCCC1)S(=O)(=O)c1ccc(Nc2ncc(Nc3cc(S(=O)(=O)NCc4ccccc4)ccc3C)cn2)cc1.
What is the InChIKey of N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide?
The InChIKey is DBXCIDSHVQVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4S2/c1-3-37(36-17-7-8-18-36)43(40,41)27-15-12-25(13-16-27)35-30-31-21-26(22-32-30)34-29-19-28(14-11-23(29)2)42(38,39)33-20-24-9-5-4-6-10-24/h4-6,9-16,19,21-22,33-34H,3,7-8,17-18,20H2,1-2H3,(H,31,32,35).
What are the key properties of N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide?
N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide has a molecular weight of 621.79 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 67429342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).