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

C₂₃H₃₀ClN₃O₃S₂ — CID 157460625

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 Name: 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
• PubChem CID: 157460625
• Molecular Formula: C₂₃H₃₀ClN₃O₃S₂
• Molecular Weight: 496.10 g/mol
• Exact Mass: 495.14
• IUPAC Name: 1-[4-chloro-3-(methanesulfonamido)phenyl]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide;sulfane
• SMILES: CS(=O)(=O)Nc1cc(C2(C(=O)N[C@H](CN3CCCC3)c3ccccc3)CC2)ccc1Cl.S
• InChI: 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
• InChIKey: BTWOIRRLSMJTEY-ZMBIFBSDSA-N
• XLogP: 3.81
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.10
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 157460625 — identifiers, structure, computed properties (public domain)

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