N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide

C15H20N2O5S — CID 47852057

IUPACN-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide
SMILESCCCN(CC1CC1)C(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
InChIInChI=1S/C15H20N2O5S/c1-3-6-16(10-11-4-5-11)15(18)12-7-13(17(19)20)9-14(8-12)23(2,21)22/h7-9,11H,3-6,10H2,1-2H3
InChIKeyJKJKIKMZHRQQGQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.26
Rot. Bonds7

About N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide

N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide (PubChem CID 47852057) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide
PubChem CID47852057
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC NameN-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide
SMILESCCCN(CC1CC1)C(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
InChIInChI=1S/C15H20N2O5S/c1-3-6-16(10-11-4-5-11)15(18)12-7-13(17(19)20)9-14(8-12)23(2,21)22/h7-9,11H,3-6,10H2,1-2H3
InChIKeyJKJKIKMZHRQQGQ-UHFFFAOYSA-N
XLogP2.26
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide (CID 47852057) is N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide is CCCN(CC1CC1)C(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide?
The InChIKey is JKJKIKMZHRQQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-6-16(10-11-4-5-11)15(18)12-7-13(17(19)20)9-14(8-12)23(2,21)22/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide?
N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide has a molecular weight of 340.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide is sourced from PubChem (CID 47852057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).