N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide

C20H22N2O3S2 — CID 11697033

IUPACN-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide
SMILESO=C(N[C@H]1CCN(S(=O)(=O)c2ccccc2)C1)C1(Sc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S2/c23-19(20(12-13-20)26-17-7-3-1-4-8-17)21-16-11-14-22(15-16)27(24,25)18-9-5-2-6-10-18/h1-10,16H,11-15H2,(H,21,23)/t16-/m0/s1
InChIKeyUXZMFEVGENSNQG-INIZCTEOSA-N
MW402.54 g/mol
LogP2.89
Rot. Bonds6

About N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide

N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide (PubChem CID 11697033) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide
PubChem CID11697033
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC NameN-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide
SMILESO=C(N[C@H]1CCN(S(=O)(=O)c2ccccc2)C1)C1(Sc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S2/c23-19(20(12-13-20)26-17-7-3-1-4-8-17)21-16-11-14-22(15-16)27(24,25)18-9-5-2-6-10-18/h1-10,16H,11-15H2,(H,21,23)/t16-/m0/s1
InChIKeyUXZMFEVGENSNQG-INIZCTEOSA-N
XLogP2.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide?
The IUPAC name of N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide (CID 11697033) is N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide is O=C(N[C@H]1CCN(S(=O)(=O)c2ccccc2)C1)C1(Sc2ccccc2)CC1.
What is the InChIKey of N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide?
The InChIKey is UXZMFEVGENSNQG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c23-19(20(12-13-20)26-17-7-3-1-4-8-17)21-16-11-14-22(15-16)27(24,25)18-9-5-2-6-10-18/h1-10,16H,11-15H2,(H,21,23)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide?
N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide is sourced from PubChem (CID 11697033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).