N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide

C23H30N2O4S — CID 139193382

IUPACN-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@@H]([C@H]3COC(C)(C)O3)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H30N2O4S/c1-17-9-11-20(12-10-17)30(26,27)24-19-13-21(22-16-28-23(2,3)29-22)25(15-19)14-18-7-5-4-6-8-18/h4-12,19,21-22,24H,13-16H2,1-3H3/t19-,21-,22+/m0/s1
InChIKeyJBXQSILGXZLDLR-ILWGZMRPSA-N
MW430.57 g/mol
LogP3.07
Rot. Bonds6

About N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide

N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 139193382) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
PubChem CID139193382
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@@H]([C@H]3COC(C)(C)O3)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H30N2O4S/c1-17-9-11-20(12-10-17)30(26,27)24-19-13-21(22-16-28-23(2,3)29-22)25(15-19)14-18-7-5-4-6-8-18/h4-12,19,21-22,24H,13-16H2,1-3H3/t19-,21-,22+/m0/s1
InChIKeyJBXQSILGXZLDLR-ILWGZMRPSA-N
XLogP3.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide (CID 139193382) is N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2C[C@@H]([C@H]3COC(C)(C)O3)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is JBXQSILGXZLDLR-ILWGZMRPSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17-9-11-20(12-10-17)30(26,27)24-19-13-21(22-16-28-23(2,3)29-22)25(15-19)14-18-7-5-4-6-8-18/h4-12,19,21-22,24H,13-16H2,1-3H3/t19-,21-,22+/m0/s1.
What are the key properties of N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139193382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).