methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate

C24H28N4O5S — CID 50799015

IUPACmethyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate
SMILESCCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccccc4C(=O)OC)CC3)ccc21
InChIInChI=1S/C24H28N4O5S/c1-3-26-14-11-18-17-19(9-10-22(18)26)34(31,32)28-13-6-12-27(15-16-28)24(30)25-21-8-5-4-7-20(21)23(29)33-2/h4-5,7-11,14,17H,3,6,12-13,15-16H2,1-2H3,(H,25,30)
InChIKeyGIJXZLSDFMDUDN-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.38
Rot. Bonds5

About methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate

methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate (PubChem CID 50799015) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate
PubChem CID50799015
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Namemethyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate
SMILESCCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccccc4C(=O)OC)CC3)ccc21
InChIInChI=1S/C24H28N4O5S/c1-3-26-14-11-18-17-19(9-10-22(18)26)34(31,32)28-13-6-12-27(15-16-28)24(30)25-21-8-5-4-7-20(21)23(29)33-2/h4-5,7-11,14,17H,3,6,12-13,15-16H2,1-2H3,(H,25,30)
InChIKeyGIJXZLSDFMDUDN-UHFFFAOYSA-N
XLogP3.38
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

4-(1-ethylindol-5-yl)sulfonyl-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 20966680
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6467053
4-(1-methylindol-5-yl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 50744365
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 55536084
N-(3-chloro-2-methylphenyl)-4-(1-methylindol-5-yl)sulfonylpiperazine-1-carboxamide
CID 50799026
methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide
CID 143561743
[1-(1-ethylindol-5-yl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 20966171
[(3R)-1-(1-ethylindol-5-yl)sulfonylpiperidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 93306232
1-(1-ethylindol-5-yl)sulfonyl-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide
CID 20966193
1-(1-ethylindol-5-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 20966183
(3S)-1-(1-ethylindol-5-yl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 92751303
2-(5-piperidin-1-ylsulfonylindol-1-yl)acetic acid
CID 20888287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate (CID 50799015) is methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate is CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccccc4C(=O)OC)CC3)ccc21.
What is the InChIKey of methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate?
The InChIKey is GIJXZLSDFMDUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-3-26-14-11-18-17-19(9-10-22(18)26)34(31,32)28-13-6-12-27(15-16-28)24(30)25-21-8-5-4-7-20(21)23(29)33-2/h4-5,7-11,14,17H,3,6,12-13,15-16H2,1-2H3,(H,25,30).
What are the key properties of methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate?
methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate has a molecular weight of 484.58 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate is sourced from PubChem (CID 50799015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).