N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide

C17H21ClN4O5S — CID 10113428

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide
SMILESCOc1ncc(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)c(OC)n1
InChIInChI=1S/C17H21ClN4O5S/c1-22-7-6-12(10-22)27-14-8-11(4-5-13(14)18)21-28(23,24)15-9-19-17(26-3)20-16(15)25-2/h4-5,8-9,12,21H,6-7,10H2,1-3H3/t12-/m1/s1
InChIKeyZJKYVARUVMKARM-GFCCVEGCSA-N
MW428.90 g/mol
LogP2.03
Rot. Bonds7

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide (PubChem CID 10113428) has the molecular formula C17H21ClN4O5S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide
PubChem CID10113428
Molecular FormulaC17H21ClN4O5S
Molecular Weight428.90 g/mol
Exact Mass428.09
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide
SMILESCOc1ncc(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)c(OC)n1
InChIInChI=1S/C17H21ClN4O5S/c1-22-7-6-12(10-22)27-14-8-11(4-5-13(14)18)21-28(23,24)15-9-19-17(26-3)20-16(15)25-2/h4-5,8-9,12,21H,6-7,10H2,1-3H3/t12-/m1/s1
InChIKeyZJKYVARUVMKARM-GFCCVEGCSA-N
XLogP2.03
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methoxy-pyrimidin-2-amine
CID 11537036
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-ethoxy-pyrimidin-2-amine
CID 16074554
2-Pyrimidinamine, N-[3-[(2E)-2-butenyloxy]-4-chlorophenyl]-4-methoxy-
CID 16074562
2-amino-N-(3-chloro-4-methoxyphenyl)pyrimidine-5-sulfonamide
CID 16031243
N-[3-[(E)-but-2-enoxy]-4-chloro-phenyl]pyrimidin-2-amine
CID 16074560
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine
CID 15956129
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]pyrrole-2-sulfonamide
CID 9850062
2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrimidine-5-sulfonamide
CID 9935753
N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide
CID 57479814
1-(3-chloro-5-fluoro-2-pyridinyl)-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrrole-2-sulfonamide
CID 60116493
(Z)-[5-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 68955133
[3-[[4-(4-Chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 68955135

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide (CID 10113428) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide is COc1ncc(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)c(OC)n1.
What is the InChIKey of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide?
The InChIKey is ZJKYVARUVMKARM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21ClN4O5S/c1-22-7-6-12(10-22)27-14-8-11(4-5-13(14)18)21-28(23,24)15-9-19-17(26-3)20-16(15)25-2/h4-5,8-9,12,21H,6-7,10H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide has a molecular weight of 428.90 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide is sourced from PubChem (CID 10113428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).