N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C23H29ClFN3O3S — CID 52909870

IUPACN-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H29ClFN3O3S/c1-17-5-6-19(24)14-22(17)28-13-11-18(16-28)15-26-23(29)4-3-12-27(2)32(30,31)21-9-7-20(25)8-10-21/h5-10,14,18H,3-4,11-13,15-16H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyTUCHLGKRUAXNGK-SFHVURJKSA-N
MW482.02 g/mol
LogP3.83
Rot. Bonds9

About N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 52909870) has the molecular formula C23H29ClFN3O3S and a molecular weight of 482.02 g/mol. Its IUPAC name is N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID52909870
Molecular FormulaC23H29ClFN3O3S
Molecular Weight482.02 g/mol
Exact Mass481.16
IUPAC NameN-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H29ClFN3O3S/c1-17-5-6-19(24)14-22(17)28-13-11-18(16-28)15-26-23(29)4-3-12-27(2)32(30,31)21-9-7-20(25)8-10-21/h5-10,14,18H,3-4,11-13,15-16H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyTUCHLGKRUAXNGK-SFHVURJKSA-N
XLogP3.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 52909870) is N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is Cc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is TUCHLGKRUAXNGK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29ClFN3O3S/c1-17-5-6-19(24)14-22(17)28-13-11-18(16-28)15-26-23(29)4-3-12-27(2)32(30,31)21-9-7-20(25)8-10-21/h5-10,14,18H,3-4,11-13,15-16H2,1-2H3,(H,26,29)/t18-/m0/s1.
What are the key properties of N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 482.02 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 52909870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).