1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane

C24H33N3O3S2 — CID 159270018

IUPAC1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
SMILESCc1ccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)cc1NS(C)(=O)=O.S
InChIInChI=1S/C24H31N3O3S.H2S/c1-18-10-11-20(16-21(18)26-31(2,29)30)24(12-13-24)23(28)25-22(17-27-14-6-7-15-27)19-8-4-3-5-9-19;/h3-5,8-11,16,22,26H,6-7,12-15,17H2,1-2H3,(H,25,28);1H2/t22-;/m1./s1
InChIKeyKXOYDEYYYWOZRW-VZYDHVRKSA-N
MW475.68 g/mol
LogP3.46
Rot. Bonds8

About 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane

1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane (PubChem CID 159270018) has the molecular formula C24H33N3O3S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane.

Molecular Properties

Compound Name1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
PubChem CID159270018
Molecular FormulaC24H33N3O3S2
Molecular Weight475.68 g/mol
Exact Mass475.20
IUPAC Name1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
SMILESCc1ccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)cc1NS(C)(=O)=O.S
InChIInChI=1S/C24H31N3O3S.H2S/c1-18-10-11-20(16-21(18)26-31(2,29)30)24(12-13-24)23(28)25-22(17-27-14-6-7-15-27)19-8-4-3-5-9-19;/h3-5,8-11,16,22,26H,6-7,12-15,17H2,1-2H3,(H,25,28);1H2/t22-;/m1./s1
InChIKeyKXOYDEYYYWOZRW-VZYDHVRKSA-N
XLogP3.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
CID 157460625
1-[4-(methanesulfonamidomethyl)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56644810
1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane;hydrochloride
CID 157098147
1-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 66685345
1-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;hydrochloride
CID 66692493
1-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;hydrochloride
CID 56648017
[4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride
CID 87105945
1-(3-hydroxyphenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 66684992
1-(3-methyl-2H-indazol-5-yl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56646634
N-[1-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 66684591
1-(4-methoxyphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56645217
1-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclohexane-1-carboxamide
CID 66692251

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane?
The IUPAC name of 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane (CID 159270018) is 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane.
What is the SMILES notation for 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane?
The canonical SMILES for 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane is Cc1ccc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)cc1NS(C)(=O)=O.S.
What is the InChIKey of 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane?
The InChIKey is KXOYDEYYYWOZRW-VZYDHVRKSA-N. The full InChI is InChI=1S/C24H31N3O3S.H2S/c1-18-10-11-20(16-21(18)26-31(2,29)30)24(12-13-24)23(28)25-22(17-27-14-6-7-15-27)19-8-4-3-5-9-19;/h3-5,8-11,16,22,26H,6-7,12-15,17H2,1-2H3,(H,25,28);1H2/t22-;/m1./s1.
What are the key properties of 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane?
1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane has a molecular weight of 475.68 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamido)-4-methylphenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 159270018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).