1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide

C25H34N4O3S — CID 66685233

IUPAC1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)[C@H]1CCN(c2ccccc2CCc2ccc(C3(C(N)=O)CC3)cc2NS(C)(=O)=O)C1
InChIInChI=1S/C25H34N4O3S/c1-28(2)21-12-15-29(17-21)23-7-5-4-6-19(23)9-8-18-10-11-20(25(13-14-25)24(26)30)16-22(18)27-33(3,31)32/h4-7,10-11,16,21,27H,8-9,12-15,17H2,1-3H3,(H2,26,30)/t21-/m0/s1
InChIKeyCMBOSBGNDAXJQJ-NRFANRHFSA-N
MW470.64 g/mol
LogP2.50
Rot. Bonds9

About 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide

1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide (PubChem CID 66685233) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
PubChem CID66685233
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)[C@H]1CCN(c2ccccc2CCc2ccc(C3(C(N)=O)CC3)cc2NS(C)(=O)=O)C1
InChIInChI=1S/C25H34N4O3S/c1-28(2)21-12-15-29(17-21)23-7-5-4-6-19(23)9-8-18-10-11-20(25(13-14-25)24(26)30)16-22(18)27-33(3,31)32/h4-7,10-11,16,21,27H,8-9,12-15,17H2,1-3H3,(H2,26,30)/t21-/m0/s1
InChIKeyCMBOSBGNDAXJQJ-NRFANRHFSA-N
XLogP2.50
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide (CID 66685233) is 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide is CN(C)[C@H]1CCN(c2ccccc2CCc2ccc(C3(C(N)=O)CC3)cc2NS(C)(=O)=O)C1.
What is the InChIKey of 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide?
The InChIKey is CMBOSBGNDAXJQJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-28(2)21-12-15-29(17-21)23-7-5-4-6-19(23)9-8-18-10-11-20(25(13-14-25)24(26)30)16-22(18)27-33(3,31)32/h4-7,10-11,16,21,27H,8-9,12-15,17H2,1-3H3,(H2,26,30)/t21-/m0/s1.
What are the key properties of 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide?
1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]-3-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 66685233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).