N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

C23H30N4O4S — CID 46232770

IUPACN-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CC2)cc1
InChIInChI=1S/C23H30N4O4S/c28-27(29)22-9-11-23(12-10-22)32(30,31)26(19-20-7-8-20)14-4-13-24-15-17-25(18-16-24)21-5-2-1-3-6-21/h1-3,5-6,9-12,20H,4,7-8,13-19H2
InChIKeyTYVAAESJXOVBND-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.21
Rot. Bonds10

About N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 46232770) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID46232770
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CC2)cc1
InChIInChI=1S/C23H30N4O4S/c28-27(29)22-9-11-23(12-10-22)32(30,31)26(19-20-7-8-20)14-4-13-24-15-17-25(18-16-24)21-5-2-1-3-6-21/h1-3,5-6,9-12,20H,4,7-8,13-19H2
InChIKeyTYVAAESJXOVBND-UHFFFAOYSA-N
XLogP3.21
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-Methyl-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 796442
1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
3-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 3107289
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
N-Isopropyl-N-[3-(4-methyl-piperazin-1-yl)-phenyl]-4-nitro-benzenesulfonamide
CID 49864689
4-Methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]piperidine
CID 153604244
4-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779388
1-[(2-Nitrophenyl)sulfonyl]-4-phenylpiperazine
CID 779470
1-(4-Nitrophenylsulfonyl)-4-(piperidin-1-yl)piperidine
CID 24744900
N-(2-Hydroxy-3-piperidin-1-yl-propyl)-4-nitro-N-phenyl-benzenesulfonamide
CID 2880679
4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 4018537
1-Methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine
CID 5019668

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (CID 46232770) is N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CC2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is TYVAAESJXOVBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c28-27(29)22-9-11-23(12-10-22)32(30,31)26(19-20-7-8-20)14-4-13-24-15-17-25(18-16-24)21-5-2-1-3-6-21/h1-3,5-6,9-12,20H,4,7-8,13-19H2.
What are the key properties of N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 458.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 46232770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).