N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide

C16H26N2O4S2 — CID 119987331

IUPACN-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCCNC2CCCCCC2)c1
InChIInChI=1S/C16H26N2O4S2/c1-23(19,20)15-9-6-10-16(13-15)24(21,22)18-12-11-17-14-7-4-2-3-5-8-14/h6,9-10,13-14,17-18H,2-5,7-8,11-12H2,1H3
InChIKeyZXGICTGKBKFHCY-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.68
Rot. Bonds7

About N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide

N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 119987331) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide
PubChem CID119987331
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCCNC2CCCCCC2)c1
InChIInChI=1S/C16H26N2O4S2/c1-23(19,20)15-9-6-10-16(13-15)24(21,22)18-12-11-17-14-7-4-2-3-5-8-14/h6,9-10,13-14,17-18H,2-5,7-8,11-12H2,1H3
InChIKeyZXGICTGKBKFHCY-UHFFFAOYSA-N
XLogP1.68
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cycloheptylamino)ethyl]benzenesulfonamide
CID 78977968
N-cyclohexyl-3-methylsulfonylbenzenesulfonamide
CID 6462647
3-[2-(cycloheptylamino)ethylsulfamoyl]-N,N-dimethylbenzamide
CID 119987203
N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
CID 62583799
N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 110759188
N-[4-[2-(cycloheptylamino)ethylsulfamoyl]phenyl]acetamide;hydrochloride
CID 119987153
N-[2-(cycloheptylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119987288
N-[4-[2-(cyclooctylamino)ethylamino]butyl]naphthalene-2-sulfonamide
CID 139937805
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
1-acetyl-N-[2-(cycloheptylamino)ethyl]-3,4-dihydro-2H-quinoline-7-sulfonamide;hydrochloride
CID 119987148
N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119987279

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide (CID 119987331) is N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1cccc(S(=O)(=O)NCCNC2CCCCCC2)c1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is ZXGICTGKBKFHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S2/c1-23(19,20)15-9-6-10-16(13-15)24(21,22)18-12-11-17-14-7-4-2-3-5-8-14/h6,9-10,13-14,17-18H,2-5,7-8,11-12H2,1H3.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide?
N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 374.53 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 119987331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).