N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide

C16H34N2O2S — CID 106012793

IUPACN-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC1CCC(CC)CC1
InChIInChI=1S/C16H34N2O2S/c1-3-11-17-12-5-6-13-21(19,20)18-14-16-9-7-15(4-2)8-10-16/h15-18H,3-14H2,1-2H3
InChIKeyAVASZGHWKMQVBF-UHFFFAOYSA-N
MW318.53 g/mol
LogP2.90
Rot. Bonds11

About N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide

N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide (PubChem CID 106012793) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
PubChem CID106012793
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC NameN-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCC1CCC(CC)CC1
InChIInChI=1S/C16H34N2O2S/c1-3-11-17-12-5-6-13-21(19,20)18-14-16-9-7-15(4-2)8-10-16/h15-18H,3-14H2,1-2H3
InChIKeyAVASZGHWKMQVBF-UHFFFAOYSA-N
XLogP2.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-4-(propylamino)butane-1-sulfonamide
CID 106028001
N-(cyclobutylmethyl)-2-(propylamino)ethanesulfonamide
CID 103096884
N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106094851
N-(cyclohexylmethyl)-3-(ethylamino)propane-1-sulfonamide
CID 106027864
N-[3-(2-methoxyethoxy)propyl]-4-(propylamino)butane-1-sulfonamide
CID 106001805
N-[(4-ethylcyclohexyl)methyl]decan-1-amine
CID 63492900
3-amino-N-(cyclopropylmethyl)propane-1-sulfonamide
CID 60909819
4-cyano-N-(cyclopropylmethyl)butane-1-sulfonamide
CID 56541451
N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide
CID 103466329
N-[(4-methoxyphenyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106058733
N-(3-methoxycyclopentyl)-4-(propylamino)butane-1-sulfonamide
CID 106093077
N-(2-methylcyclopentyl)-4-(propylamino)butane-1-sulfonamide
CID 106064340

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide (CID 106012793) is N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)NCC1CCC(CC)CC1.
What is the InChIKey of N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide?
The InChIKey is AVASZGHWKMQVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-3-11-17-12-5-6-13-21(19,20)18-14-16-9-7-15(4-2)8-10-16/h15-18H,3-14H2,1-2H3.
What are the key properties of N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide?
N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide has a molecular weight of 318.53 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106012793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).