N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide

C23H31N3O3S — CID 98218810

IUPACN-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1
InChIInChI=1S/C23H31N3O3S/c1-16(27)24-20-7-9-21(10-8-20)30(28,29)26-12-4-5-17-13-18-14-19(23(17)26)15-25-11-3-2-6-22(18)25/h7-10,13,18-19,22-23H,2-6,11-12,14-15H2,1H3,(H,24,27)/t18-,19-,22-,23-/m1/s1
InChIKeyFXWWUJWKYUULRA-DAVBRLECSA-N
MW429.59 g/mol
LogP3.23
Rot. Bonds3

About N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide

N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide (PubChem CID 98218810) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide
PubChem CID98218810
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1
InChIInChI=1S/C23H31N3O3S/c1-16(27)24-20-7-9-21(10-8-20)30(28,29)26-12-4-5-17-13-18-14-19(23(17)26)15-25-11-3-2-6-22(18)25/h7-10,13,18-19,22-23H,2-6,11-12,14-15H2,1H3,(H,24,27)/t18-,19-,22-,23-/m1/s1
InChIKeyFXWWUJWKYUULRA-DAVBRLECSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,9R,10R)-N-(4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92968904
N-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926480
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926481
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylate
CID 7058608
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92980805
N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 126418059
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 5303159

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide (CID 98218810) is N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1.
What is the InChIKey of N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide?
The InChIKey is FXWWUJWKYUULRA-DAVBRLECSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-16(27)24-20-7-9-21(10-8-20)30(28,29)26-12-4-5-17-13-18-14-19(23(17)26)15-25-11-3-2-6-22(18)25/h7-10,13,18-19,22-23H,2-6,11-12,14-15H2,1H3,(H,24,27)/t18-,19-,22-,23-/m1/s1.
What are the key properties of N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide?
N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 98218810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).