1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea

C25H29N7O5S2 — CID 140603518

IUPAC1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILES[H]/N=C1\CN(C)CCN1Cc1cccc(NC(=O)NN(c2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H29N7O5S2/c1-30-14-15-31(24(26)18-30)17-19-6-5-7-20(16-19)28-25(33)29-32(39(36,37)23-8-3-2-4-9-23)21-10-12-22(13-11-21)38(27,34)35/h2-13,16,26H,14-15,17-18H2,1H3,(H2,27,34,35)(H2,28,29,33)/b26-24+
InChIKeySKTJMNXMHJOHLH-SHHOIMCASA-N
MW571.69 g/mol
LogP1.99
Rot. Bonds8

About 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea

1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 140603518) has the molecular formula C25H29N7O5S2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID140603518
Molecular FormulaC25H29N7O5S2
Molecular Weight571.69 g/mol
Exact Mass571.17
IUPAC Name1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILES[H]/N=C1\CN(C)CCN1Cc1cccc(NC(=O)NN(c2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H29N7O5S2/c1-30-14-15-31(24(26)18-30)17-19-6-5-7-20(16-19)28-25(33)29-32(39(36,37)23-8-3-2-4-9-23)21-10-12-22(13-11-21)38(27,34)35/h2-13,16,26H,14-15,17-18H2,1H3,(H2,27,34,35)(H2,28,29,33)/b26-24+
InChIKeySKTJMNXMHJOHLH-SHHOIMCASA-N
XLogP1.99
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[N-(benzenesulfonyl)anilino]-3-phenylurea
CID 146401707
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56545126
N-[3-[(4-ethyl-2,3-dihydroquinoxalin-1-yl)methyl]phenyl]acetamide
CID 99816656
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-sulfamoylphenyl)propanamide
CID 46410718
3-[methyl(phenyl)sulfamoyl]-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]benzamide
CID 46599993
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119902578
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
CID 91539665
1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea
CID 118514034
1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 106257725
1-[(2R)-1-phenylbutan-2-yl]-3-(3-sulfamoylphenyl)urea
CID 129396881
1-anilino-3-(N-(4-methoxyphenyl)sulfonylanilino)urea
CID 3505064

Frequently Asked Questions

What is the IUPAC name of 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 140603518) is 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea is [H]/N=C1\CN(C)CCN1Cc1cccc(NC(=O)NN(c2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is SKTJMNXMHJOHLH-SHHOIMCASA-N. The full InChI is InChI=1S/C25H29N7O5S2/c1-30-14-15-31(24(26)18-30)17-19-6-5-7-20(16-19)28-25(33)29-32(39(36,37)23-8-3-2-4-9-23)21-10-12-22(13-11-21)38(27,34)35/h2-13,16,26H,14-15,17-18H2,1H3,(H2,27,34,35)(H2,28,29,33)/b26-24+.
What are the key properties of 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea?
1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 571.69 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(benzenesulfonyl)-4-sulfamoylanilino]-3-[3-[(2-imino-4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 140603518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).