N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide

C16H23N3O4S — CID 100612749

IUPACN-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CCN(C)C1CC1)C1CC1
InChIInChI=1S/C16H23N3O4S/c1-12-11-15(19(20)21)7-8-16(12)24(22,23)18(14-5-6-14)10-9-17(2)13-3-4-13/h7-8,11,13-14H,3-6,9-10H2,1-2H3
InChIKeyKKKSQZWABOPBFT-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.15
Rot. Bonds8

About N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide

N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 100612749) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide
PubChem CID100612749
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CCN(C)C1CC1)C1CC1
InChIInChI=1S/C16H23N3O4S/c1-12-11-15(19(20)21)7-8-16(12)24(22,23)18(14-5-6-14)10-9-17(2)13-3-4-13/h7-8,11,13-14H,3-6,9-10H2,1-2H3
InChIKeyKKKSQZWABOPBFT-UHFFFAOYSA-N
XLogP2.15
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.15
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-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide (CID 100612749) is N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CCN(C)C1CC1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is KKKSQZWABOPBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-12-11-15(19(20)21)7-8-16(12)24(22,23)18(14-5-6-14)10-9-17(2)13-3-4-13/h7-8,11,13-14H,3-6,9-10H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide?
N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 353.44 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 100612749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).