butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate

C27H28N4O6S — CID 14753015

IUPACbutyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate
SMILESCCCCOC(=O)Nc1ccc2cnn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4)cc3OC)c2c1
InChIInChI=1S/C27H28N4O6S/c1-3-4-14-37-27(33)29-22-13-12-20-17-28-31(24(20)16-22)18-21-11-10-19(15-25(21)36-2)26(32)30-38(34,35)23-8-6-5-7-9-23/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyRQYKCOHESWJAEH-UHFFFAOYSA-N
MW536.61 g/mol
LogP4.56
Rot. Bonds10

About butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate

butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate (PubChem CID 14753015) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate
PubChem CID14753015
Molecular FormulaC27H28N4O6S
Molecular Weight536.61 g/mol
Exact Mass536.17
IUPAC Namebutyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate
SMILESCCCCOC(=O)Nc1ccc2cnn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4)cc3OC)c2c1
InChIInChI=1S/C27H28N4O6S/c1-3-4-14-37-27(33)29-22-13-12-20-17-28-31(24(20)16-22)18-21-11-10-19(15-25(21)36-2)26(32)30-38(34,35)23-8-6-5-7-9-23/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyRQYKCOHESWJAEH-UHFFFAOYSA-N
XLogP4.56
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate
CID 14753018
3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid
CID 67745389
4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide
CID 14753063
4-[[3-amino-6-(cyclopentanecarbonyl)indazol-1-yl]methyl]-N-(benzenesulfonyl)-3-methoxybenzamide
CID 70352221
N-[1-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methyl]indazol-6-yl]-2-phenylbutanamide
CID 67859431
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975
4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid
CID 14708683
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methoxy]phenyl]carbamate
CID 14763140
N-(benzenesulfonyl)-4-[[6-[(2-cyclopentylacetyl)amino]-3-[3-(methylamino)-3-oxopropyl]indol-1-yl]methyl]-3-methoxybenzamide
CID 15013744
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582
methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
CID 59065563
butyl N-(3-chloro-4-methoxyphenyl)carbamate
CID 19174402

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate?
The IUPAC name of butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate (CID 14753015) is butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate.
What is the SMILES notation for butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate?
The canonical SMILES for butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate is CCCCOC(=O)Nc1ccc2cnn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4)cc3OC)c2c1.
What is the InChIKey of butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate?
The InChIKey is RQYKCOHESWJAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S/c1-3-4-14-37-27(33)29-22-13-12-20-17-28-31(24(20)16-22)18-21-11-10-19(15-25(21)36-2)26(32)30-38(34,35)23-8-6-5-7-9-23/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate?
butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate has a molecular weight of 536.61 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate is sourced from PubChem (CID 14753015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).