N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide

C18H29N3O3S — CID 3245560

IUPACN-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCCN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O3S/c1-16-6-8-17(9-7-16)25(23,24)20-11-10-18(22)19-12-15-21-13-4-2-3-5-14-21/h6-9,20H,2-5,10-15H2,1H3,(H,19,22)
InChIKeySMEZNXFHVGJIMV-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.66
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide

N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 3245560) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID3245560
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCCN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O3S/c1-16-6-8-17(9-7-16)25(23,24)20-11-10-18(22)19-12-15-21-13-4-2-3-5-14-21/h6-9,20H,2-5,10-15H2,1H3,(H,19,22)
InChIKeySMEZNXFHVGJIMV-UHFFFAOYSA-N
XLogP1.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(aminosulphonyl)phenyl]ethyl]acetamide
CID 745994
2-Propyl-pentanoic acid 4-sulfamoyl-benzylamide
CID 10946908
N-((4-(Aminosulphonyl)phenyl)methyl)acetamide
CID 74833
N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)acetamide
CID 2186028
2-Amino-N-[2-(4-sulfamoyl-phenyl)-ethyl]-acetamide
CID 10848746
N-[2-(4-sulfamoylphenyl)ethyl]-3-sulfanylpropanamide
CID 23645368
3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
N~1~-cyclopropyl-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 894343
N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-4-methylbenzenesulfonamide
CID 934541
N-cycloheptyl-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 2435085
1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 2450240
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-azepan-1-ylacetamide
CID 2500491

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide (CID 3245560) is N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)NCCN2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is SMEZNXFHVGJIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-16-6-8-17(9-7-16)25(23,24)20-11-10-18(22)19-12-15-21-13-4-2-3-5-14-21/h6-9,20H,2-5,10-15H2,1H3,(H,19,22).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 367.52 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 3245560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).