4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide

C21H24ClN3O4S — CID 40855953

IUPAC4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide
SMILESO=C(CCCCl)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C21H24ClN3O4S/c22-10-2-4-20(26)23-17-6-8-18(9-7-17)30(28,29)24-12-15-11-16(14-24)19-3-1-5-21(27)25(19)13-15/h1,3,5-9,15-16H,2,4,10-14H2,(H,23,26)/t15-,16+/m1/s1
InChIKeyMOJGHKPPNHVCQQ-CVEARBPZSA-N
MW449.96 g/mol
LogP2.61
Rot. Bonds6

About 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide

4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide (PubChem CID 40855953) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide
PubChem CID40855953
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide
SMILESO=C(CCCCl)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C21H24ClN3O4S/c22-10-2-4-20(26)23-17-6-8-18(9-7-17)30(28,29)24-12-15-11-16(14-24)19-3-1-5-21(27)25(19)13-15/h1,3,5-9,15-16H,2,4,10-14H2,(H,23,26)/t15-,16+/m1/s1
InChIKeyMOJGHKPPNHVCQQ-CVEARBPZSA-N
XLogP2.61
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide with MolForge

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Related Compounds

N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-3-phenylpropanamide
CID 41049007
3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide
CID 98142173
3-cyclohexyl-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]propanamide
CID 3501902
N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-2-phenoxyacetamide
CID 98142191
N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide
CID 98142167
4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 98335055
4-tert-butyl-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 40855893
4-tert-butyl-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
CID 3734814
N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide
CID 6575485
2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
CID 23987621
N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide
CID 3698697
N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-2-carboxamide
CID 4093570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide?
The IUPAC name of 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide (CID 40855953) is 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide.
What is the SMILES notation for 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide?
The canonical SMILES for 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide is O=C(CCCCl)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.
What is the InChIKey of 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide?
The InChIKey is MOJGHKPPNHVCQQ-CVEARBPZSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c22-10-2-4-20(26)23-17-6-8-18(9-7-17)30(28,29)24-12-15-11-16(14-24)19-3-1-5-21(27)25(19)13-15/h1,3,5-9,15-16H,2,4,10-14H2,(H,23,26)/t15-,16+/m1/s1.
What are the key properties of 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide?
4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide has a molecular weight of 449.96 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]butanamide is sourced from PubChem (CID 40855953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).