1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide

C21H26N2O4S — CID 50827004

IUPAC1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
SMILESCOCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CCC1
InChIInChI=1S/C21H26N2O4S/c1-27-16-6-15-22-20(24)21(13-5-14-21)17-9-11-18(12-10-17)23-28(25,26)19-7-3-2-4-8-19/h2-4,7-12,23H,5-6,13-16H2,1H3,(H,22,24)
InChIKeyTVDHAUCHJZUJFC-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.06
Rot. Bonds9

About 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide

1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide (PubChem CID 50827004) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
PubChem CID50827004
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
SMILESCOCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CCC1
InChIInChI=1S/C21H26N2O4S/c1-27-16-6-15-22-20(24)21(13-5-14-21)17-9-11-18(12-10-17)23-28(25,26)19-7-3-2-4-8-19/h2-4,7-12,23H,5-6,13-16H2,1H3,(H,22,24)
InChIKeyTVDHAUCHJZUJFC-UHFFFAOYSA-N
XLogP3.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(methanesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
CID 50827021
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062143
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062147
N-(3-methoxypropyl)-1-[4-(thiophen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide
CID 46378261
1-[4-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
CID 50827022
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 50822392
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062034
N-(2-methoxyethyl)-1-[4-[[4-(2-methylpropyl)phenyl]sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822214
1-[4-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide
CID 50822417
N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062320
1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062148
N-butyl-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822226

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide (CID 50827004) is 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide is COCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CCC1.
What is the InChIKey of 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide?
The InChIKey is TVDHAUCHJZUJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-27-16-6-15-22-20(24)21(13-5-14-21)17-9-11-18(12-10-17)23-28(25,26)19-7-3-2-4-8-19/h2-4,7-12,23H,5-6,13-16H2,1H3,(H,22,24).
What are the key properties of 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide?
1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 50827004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).