N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide

C25H32ClNO2S — CID 11976138

IUPACN-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC2CC2)CC2(Cc3ccc(CCCl)cc3)CCC2)cc1
InChIInChI=1S/C25H32ClNO2S/c1-20-3-11-24(12-4-20)30(28,29)27(18-23-9-10-23)19-25(14-2-15-25)17-22-7-5-21(6-8-22)13-16-26/h3-8,11-12,23H,2,9-10,13-19H2,1H3
InChIKeyRDBYYIFMBGOZLM-UHFFFAOYSA-N
MW446.06 g/mol
LogP5.59
Rot. Bonds10

About N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide

N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide (PubChem CID 11976138) has the molecular formula C25H32ClNO2S and a molecular weight of 446.06 g/mol. Its IUPAC name is N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide
PubChem CID11976138
Molecular FormulaC25H32ClNO2S
Molecular Weight446.06 g/mol
Exact Mass445.18
IUPAC NameN-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC2CC2)CC2(Cc3ccc(CCCl)cc3)CCC2)cc1
InChIInChI=1S/C25H32ClNO2S/c1-20-3-11-24(12-4-20)30(28,29)27(18-23-9-10-23)19-25(14-2-15-25)17-22-7-5-21(6-8-22)13-16-26/h3-8,11-12,23H,2,9-10,13-19H2,1H3
InChIKeyRDBYYIFMBGOZLM-UHFFFAOYSA-N
XLogP5.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide (CID 11976138) is N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC2CC2)CC2(Cc3ccc(CCCl)cc3)CCC2)cc1.
What is the InChIKey of N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is RDBYYIFMBGOZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO2S/c1-20-3-11-24(12-4-20)30(28,29)27(18-23-9-10-23)19-25(14-2-15-25)17-22-7-5-21(6-8-22)13-16-26/h3-8,11-12,23H,2,9-10,13-19H2,1H3.
What are the key properties of N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide?
N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 446.06 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-(2-chloroethyl)phenyl]methyl]cyclobutyl]methyl]-N-(cyclopropylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11976138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).