4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide

C18H21ClN4O3S — CID 46213935

IUPAC4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4)C3C2)c1
InChIInChI=1S/C18H21ClN4O3S/c1-22-10-17(20-11-22)27(25,26)23-8-13-4-7-16(15(13)9-23)21-18(24)12-2-5-14(19)6-3-12/h2-3,5-6,10-11,13,15-16H,4,7-9H2,1H3,(H,21,24)
InChIKeyBTIPSWWSXXDGBM-UHFFFAOYSA-N
MW408.91 g/mol
LogP1.90
Rot. Bonds4

About 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide

4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide (PubChem CID 46213935) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide
PubChem CID46213935
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4)C3C2)c1
InChIInChI=1S/C18H21ClN4O3S/c1-22-10-17(20-11-22)27(25,26)23-8-13-4-7-16(15(13)9-23)21-18(24)12-2-5-14(19)6-3-12/h2-3,5-6,10-11,13,15-16H,4,7-9H2,1H3,(H,21,24)
InChIKeyBTIPSWWSXXDGBM-UHFFFAOYSA-N
XLogP1.90
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide (CID 46213935) is 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide is Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4)C3C2)c1.
What is the InChIKey of 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide?
The InChIKey is BTIPSWWSXXDGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-22-10-17(20-11-22)27(25,26)23-8-13-4-7-16(15(13)9-23)21-18(24)12-2-5-14(19)6-3-12/h2-3,5-6,10-11,13,15-16H,4,7-9H2,1H3,(H,21,24).
What are the key properties of 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide?
4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide has a molecular weight of 408.91 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide is sourced from PubChem (CID 46213935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).