cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide

C25H30Cl2N4O3S — CID 58638688

IUPACcis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)[C@@H]1CC[C@H](N(C)S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C25H30Cl2N4O3S/c1-30(15-12-17-6-8-18(9-7-17)24-28-13-14-29-24)25(32)19-10-11-20(16-19)31(2)35(33,34)22-5-3-4-21(26)23(22)27/h3-9,19-20H,10-16H2,1-2H3,(H,28,29)/t19-,20+/m1/s1
InChIKeyUFTCQNQBMPRZPP-UXHICEINSA-N
MW537.51 g/mol
LogP3.83
Rot. Bonds8

About cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide

cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide (PubChem CID 58638688) has the molecular formula C25H30Cl2N4O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide
PubChem CID58638688
Molecular FormulaC25H30Cl2N4O3S
Molecular Weight537.51 g/mol
Exact Mass536.14
IUPAC Namecis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)[C@@H]1CC[C@H](N(C)S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C25H30Cl2N4O3S/c1-30(15-12-17-6-8-18(9-7-17)24-28-13-14-29-24)25(32)19-10-11-20(16-19)31(2)35(33,34)22-5-3-4-21(26)23(22)27/h3-9,19-20H,10-16H2,1-2H3,(H,28,29)/t19-,20+/m1/s1
InChIKeyUFTCQNQBMPRZPP-UXHICEINSA-N
XLogP3.83
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide (CID 58638688) is cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)[C@@H]1CC[C@H](N(C)S(=O)(=O)c2cccc(Cl)c2Cl)C1.
What is the InChIKey of cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide?
The InChIKey is UFTCQNQBMPRZPP-UXHICEINSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3S/c1-30(15-12-17-6-8-18(9-7-17)24-28-13-14-29-24)25(32)19-10-11-20(16-19)31(2)35(33,34)22-5-3-4-21(26)23(22)27/h3-9,19-20H,10-16H2,1-2H3,(H,28,29)/t19-,20+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide?
cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide has a molecular weight of 537.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 58638688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).