N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide

C16H32N2O2S — CID 70281013

IUPACN-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide
SMILESC[C@]1(CCCCS(=O)(=O)NCC2CCCCC2)CCCN1
InChIInChI=1S/C16H32N2O2S/c1-16(11-7-12-17-16)10-5-6-13-21(19,20)18-14-15-8-3-2-4-9-15/h15,17-18H,2-14H2,1H3/t16-/m0/s1
InChIKeySDUHPYYLPWJRLC-INIZCTEOSA-N
MW316.51 g/mol
LogP2.80
Rot. Bonds8

About N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide

N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide (PubChem CID 70281013) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide
PubChem CID70281013
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC NameN-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide
SMILESC[C@]1(CCCCS(=O)(=O)NCC2CCCCC2)CCCN1
InChIInChI=1S/C16H32N2O2S/c1-16(11-7-12-17-16)10-5-6-13-21(19,20)18-14-15-8-3-2-4-9-15/h15,17-18H,2-14H2,1H3/t16-/m0/s1
InChIKeySDUHPYYLPWJRLC-INIZCTEOSA-N
XLogP2.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide?
The IUPAC name of N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide (CID 70281013) is N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide.
What is the SMILES notation for N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide?
The canonical SMILES for N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide is C[C@]1(CCCCS(=O)(=O)NCC2CCCCC2)CCCN1.
What is the InChIKey of N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide?
The InChIKey is SDUHPYYLPWJRLC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-16(11-7-12-17-16)10-5-6-13-21(19,20)18-14-15-8-3-2-4-9-15/h15,17-18H,2-14H2,1H3/t16-/m0/s1.
What are the key properties of N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide?
N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide has a molecular weight of 316.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-[(2S)-2-methylpyrrolidin-2-yl]butane-1-sulfonamide is sourced from PubChem (CID 70281013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).