1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid

C40H50N8O9S2 — CID 158556663

IUPAC1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid
SMILESCc1ccc(NC(=O)NC2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1.Cc1ccc(NC(=O)NC2CCNCC2)cc1.NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N4O4S.C13H19N3O.C7H7NO4S/c1-14-2-6-16(7-3-14)22-20(26)23-17-10-12-24(13-11-17)19(25)15-4-8-18(9-5-15)29(21,27)28;1-10-2-4-11(5-3-10)15-13(17)16-12-6-8-14-9-7-12;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h2-9,17H,10-13H2,1H3,(H2,21,27,28)(H2,22,23,26);2-5,12,14H,6-9H2,1H3,(H2,15,16,17);1-4H,(H,9,10)(H2,8,11,12)
InChIKeyHQJNSVLFAMFHIW-UHFFFAOYSA-N
MW851.02 g/mol
LogP3.97
Rot. Bonds8

About 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid

1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid (PubChem CID 158556663) has the molecular formula C40H50N8O9S2 and a molecular weight of 851.02 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid
PubChem CID158556663
Molecular FormulaC40H50N8O9S2
Molecular Weight851.02 g/mol
Exact Mass850.31
IUPAC Name1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid
SMILESCc1ccc(NC(=O)NC2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1.Cc1ccc(NC(=O)NC2CCNCC2)cc1.NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N4O4S.C13H19N3O.C7H7NO4S/c1-14-2-6-16(7-3-14)22-20(26)23-17-10-12-24(13-11-17)19(25)15-4-8-18(9-5-15)29(21,27)28;1-10-2-4-11(5-3-10)15-13(17)16-12-6-8-14-9-7-12;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h2-9,17H,10-13H2,1H3,(H2,21,27,28)(H2,22,23,26);2-5,12,14H,6-9H2,1H3,(H2,15,16,17);1-4H,(H,9,10)(H2,8,11,12)
InChIKeyHQJNSVLFAMFHIW-UHFFFAOYSA-N
XLogP3.97
TPSA272.22 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 53.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[1-(4-methylbenzoyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 119183945
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
1-(1-acetylpiperidin-4-yl)-3-(4-methylsulfonylphenyl)urea
CID 25069812
4-[4-(cyclohexylcarbamoylamino)piperidine-1-carbonyl]benzoic acid
CID 119182459
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 24651183
1-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-yl]-3-phenylurea
CID 47070929
1-(1-cyclopropylpiperidin-4-yl)-3-(4-methylphenyl)urea
CID 17457458
1-(1-acetylpiperidin-4-yl)-3-(4-ethylsulfonylphenyl)urea
CID 69090436
(4-fluorophenyl)-[4-(4-methylanilino)piperidin-1-yl]methanone
CID 3936684
N-cyclopentyl-1-[4-[(4-methylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 146062956
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
1-(4-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 17423192

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid?
The IUPAC name of 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid (CID 158556663) is 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid.
What is the SMILES notation for 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid?
The canonical SMILES for 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid is Cc1ccc(NC(=O)NC2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1.Cc1ccc(NC(=O)NC2CCNCC2)cc1.NS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid?
The InChIKey is HQJNSVLFAMFHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S.C13H19N3O.C7H7NO4S/c1-14-2-6-16(7-3-14)22-20(26)23-17-10-12-24(13-11-17)19(25)15-4-8-18(9-5-15)29(21,27)28;1-10-2-4-11(5-3-10)15-13(17)16-12-6-8-14-9-7-12;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h2-9,17H,10-13H2,1H3,(H2,21,27,28)(H2,22,23,26);2-5,12,14H,6-9H2,1H3,(H2,15,16,17);1-4H,(H,9,10)(H2,8,11,12).
What are the key properties of 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid?
1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid has a molecular weight of 851.02 g/mol, XLogP of 3.97, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-piperidin-4-ylurea;1-(4-methylphenyl)-3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]urea;4-sulfamoylbenzoic acid is sourced from PubChem (CID 158556663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).