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

C20H22N2O3S2 — CID 69259315

IUPACN-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide
SMILESO=C(N[C@@]1(S(=O)(=O)c2ccccc2)CCNC1)C1(Sc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S2/c23-18(19(11-12-19)26-16-7-3-1-4-8-16)22-20(13-14-21-15-20)27(24,25)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H,22,23)/t20-/m1/s1
InChIKeyJHBLXXSVFGCTQQ-HXUWFJFHSA-N
MW402.54 g/mol
LogP2.59
Rot. Bonds6

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

N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide (PubChem CID 69259315) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide
PubChem CID69259315
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC NameN-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide
SMILESO=C(N[C@@]1(S(=O)(=O)c2ccccc2)CCNC1)C1(Sc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S2/c23-18(19(11-12-19)26-16-7-3-1-4-8-16)22-20(13-14-21-15-20)27(24,25)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H,22,23)/t20-/m1/s1
InChIKeyJHBLXXSVFGCTQQ-HXUWFJFHSA-N
XLogP2.59
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide?
The IUPAC name of N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide (CID 69259315) is N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide is O=C(N[C@@]1(S(=O)(=O)c2ccccc2)CCNC1)C1(Sc2ccccc2)CC1.
What is the InChIKey of N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide?
The InChIKey is JHBLXXSVFGCTQQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c23-18(19(11-12-19)26-16-7-3-1-4-8-16)22-20(13-14-21-15-20)27(24,25)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H,22,23)/t20-/m1/s1.
What are the key properties of N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide?
N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(benzenesulfonyl)pyrrolidin-3-yl]-1-phenylsulfanylcyclopropane-1-carboxamide is sourced from PubChem (CID 69259315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).