N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

C14H20N2O4S — CID 43066033

IUPACN-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2CCCC2)c1C
InChIInChI=1S/C14H20N2O4S/c1-10-7-13(16(17)18)8-14(11(10)2)21(19,20)15-9-12-5-3-4-6-12/h7-8,12,15H,3-6,9H2,1-2H3
InChIKeyUCKHTEHHAXNUMI-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.68
Rot. Bonds5

About N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 43066033) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID43066033
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2CCCC2)c1C
InChIInChI=1S/C14H20N2O4S/c1-10-7-13(16(17)18)8-14(11(10)2)21(19,20)15-9-12-5-3-4-6-12/h7-8,12,15H,3-6,9H2,1-2H3
InChIKeyUCKHTEHHAXNUMI-UHFFFAOYSA-N
XLogP2.68
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 83231807
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
2-amino-N-(cyclopentylmethyl)-4-nitrobenzenesulfonamide
CID 62143603
N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115753903
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55627703
N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 119985933
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724
N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 45351483
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 43066033) is N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2CCCC2)c1C.
What is the InChIKey of N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is UCKHTEHHAXNUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-7-13(16(17)18)8-14(11(10)2)21(19,20)15-9-12-5-3-4-6-12/h7-8,12,15H,3-6,9H2,1-2H3.
What are the key properties of N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 43066033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).