N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide

C21H28N4O5S — CID 146120348

IUPACN-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc([C@H]2C[C@H](NS(=O)(=O)c3cn(C)cn3)C[C@@H]2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H28N4O5S/c1-24-13-20(22-14-24)31(27,28)23-16-11-18(15-3-5-17(29-2)6-4-15)19(12-16)21(26)25-7-9-30-10-8-25/h3-6,13-14,16,18-19,23H,7-12H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyUUBYUGIORNTZTM-UHOSZYNNSA-N
MW448.55 g/mol
LogP1.13
Rot. Bonds6

About N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide

N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide (PubChem CID 146120348) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide
PubChem CID146120348
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc([C@H]2C[C@H](NS(=O)(=O)c3cn(C)cn3)C[C@@H]2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H28N4O5S/c1-24-13-20(22-14-24)31(27,28)23-16-11-18(15-3-5-17(29-2)6-4-15)19(12-16)21(26)25-7-9-30-10-8-25/h3-6,13-14,16,18-19,23H,7-12H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyUUBYUGIORNTZTM-UHOSZYNNSA-N
XLogP1.13
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide (CID 146120348) is N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide is COc1ccc([C@H]2C[C@H](NS(=O)(=O)c3cn(C)cn3)C[C@@H]2C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is UUBYUGIORNTZTM-UHOSZYNNSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-24-13-20(22-14-24)31(27,28)23-16-11-18(15-3-5-17(29-2)6-4-15)19(12-16)21(26)25-7-9-30-10-8-25/h3-6,13-14,16,18-19,23H,7-12H2,1-2H3/t16-,18+,19-/m0/s1.
What are the key properties of N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide?
N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 448.55 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4S)-3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)cyclopentyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 146120348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).