(3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide

C17H21FN4O3S — CID 136760348

IUPAC(3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide
SMILESCc1nc([C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]2c2ccccc2F)cc(=O)[nH]1
InChIInChI=1S/C17H21FN4O3S/c1-11-19-16(8-17(23)20-11)14-10-22(26(24,25)21(2)3)9-13(14)12-6-4-5-7-15(12)18/h4-8,13-14H,9-10H2,1-3H3,(H,19,20,23)/t13-,14+/m0/s1
InChIKeyCGPDMMHGJWCDRQ-UONOGXRCSA-N
MW380.45 g/mol
LogP1.21
Rot. Bonds4

About (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide

(3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide (PubChem CID 136760348) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide
PubChem CID136760348
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name(3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide
SMILESCc1nc([C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]2c2ccccc2F)cc(=O)[nH]1
InChIInChI=1S/C17H21FN4O3S/c1-11-19-16(8-17(23)20-11)14-10-22(26(24,25)21(2)3)9-13(14)12-6-4-5-7-15(12)18/h4-8,13-14H,9-10H2,1-3H3,(H,19,20,23)/t13-,14+/m0/s1
InChIKeyCGPDMMHGJWCDRQ-UONOGXRCSA-N
XLogP1.21
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide?
The IUPAC name of (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide (CID 136760348) is (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide?
The canonical SMILES for (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide is Cc1nc([C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]2c2ccccc2F)cc(=O)[nH]1.
What is the InChIKey of (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide?
The InChIKey is CGPDMMHGJWCDRQ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-11-19-16(8-17(23)20-11)14-10-22(26(24,25)21(2)3)9-13(14)12-6-4-5-7-15(12)18/h4-8,13-14H,9-10H2,1-3H3,(H,19,20,23)/t13-,14+/m0/s1.
What are the key properties of (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide?
(3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide has a molecular weight of 380.45 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2-fluorophenyl)-N,N-dimethyl-4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-1-sulfonamide is sourced from PubChem (CID 136760348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).