N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide

C20H22N4O5S — CID 30846907

IUPACN-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22N4O5S/c25-20(15-2-1-3-19(14-15)30(28,29)21-16-4-5-16)23-12-10-22(11-13-23)17-6-8-18(9-7-17)24(26)27/h1-3,6-9,14,16,21H,4-5,10-13H2
InChIKeyIGOMKIKPCNIXSD-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.00
Rot. Bonds6

About N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide

N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 30846907) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID30846907
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22N4O5S/c25-20(15-2-1-3-19(14-15)30(28,29)21-16-4-5-16)23-12-10-22(11-13-23)17-6-8-18(9-7-17)24(26)27/h1-3,6-9,14,16,21H,4-5,10-13H2
InChIKeyIGOMKIKPCNIXSD-UHFFFAOYSA-N
XLogP2.00
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567195
N-cyclopropyl-3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161956
N-cyclopentyl-3-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30855365
3-[4-(aminomethyl)piperidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119423037
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270
N-cyclopropyl-3-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119622166
N-cyclohexyl-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063352
N-cyclohexyl-3-(4-ethylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063351
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 171476486
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108563476
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide (CID 30846907) is N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is IGOMKIKPCNIXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c25-20(15-2-1-3-19(14-15)30(28,29)21-16-4-5-16)23-12-10-22(11-13-23)17-6-8-18(9-7-17)24(26)27/h1-3,6-9,14,16,21H,4-5,10-13H2.
What are the key properties of N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide?
N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 430.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 30846907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).