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

C23H30ClN3O3S2 — CID 157460625

IUPAC1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
SMILESCS(=O)(=O)Nc1cc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)ccc1Cl.S
InChIInChI=1S/C23H28ClN3O3S.H2S/c1-31(29,30)26-20-15-18(9-10-19(20)24)23(11-12-23)22(28)25-21(16-27-13-5-6-14-27)17-7-3-2-4-8-17;/h2-4,7-10,15,21,26H,5-6,11-14,16H2,1H3,(H,25,28);1H2/t21-;/m1./s1
InChIKeyBTWOIRRLSMJTEY-ZMBIFBSDSA-N
MW496.10 g/mol
LogP3.81
Rot. Bonds8

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

1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane (PubChem CID 157460625) has the molecular formula C23H30ClN3O3S2 and a molecular weight of 496.10 g/mol. Its IUPAC name is 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane.

Molecular Properties

Compound Name1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
PubChem CID157460625
Molecular FormulaC23H30ClN3O3S2
Molecular Weight496.10 g/mol
Exact Mass495.14
IUPAC Name1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
SMILESCS(=O)(=O)Nc1cc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)ccc1Cl.S
InChIInChI=1S/C23H28ClN3O3S.H2S/c1-31(29,30)26-20-15-18(9-10-19(20)24)23(11-12-23)22(28)25-21(16-27-13-5-6-14-27)17-7-3-2-4-8-17;/h2-4,7-10,15,21,26H,5-6,11-14,16H2,1H3,(H,25,28);1H2/t21-;/m1./s1
InChIKeyBTWOIRRLSMJTEY-ZMBIFBSDSA-N
XLogP3.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.10
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane?
The IUPAC name of 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane (CID 157460625) is 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane.
What is the SMILES notation for 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane?
The canonical SMILES for 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane is CS(=O)(=O)Nc1cc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)ccc1Cl.S.
What is the InChIKey of 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane?
The InChIKey is BTWOIRRLSMJTEY-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H28ClN3O3S.H2S/c1-31(29,30)26-20-15-18(9-10-19(20)24)23(11-12-23)22(28)25-21(16-27-13-5-6-14-27)17-7-3-2-4-8-17;/h2-4,7-10,15,21,26H,5-6,11-14,16H2,1H3,(H,25,28);1H2/t21-;/m1./s1.
What are the key properties of 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane?
1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane has a molecular weight of 496.10 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 157460625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).