1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea

C24H32N4O4S — CID 38124186

IUPAC1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CNC(=O)NC(C)C)cc3)CC2)cc1C
InChIInChI=1S/C24H32N4O4S/c1-17(2)26-24(30)25-16-20-6-8-21(9-7-20)23(29)27-11-13-28(14-12-27)33(31,32)22-10-5-18(3)19(4)15-22/h5-10,15,17H,11-14,16H2,1-4H3,(H2,25,26,30)
InChIKeyKHWGVXFXWWGTQB-UHFFFAOYSA-N
MW472.61 g/mol
LogP2.66
Rot. Bonds6

About 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea

1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea (PubChem CID 38124186) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
PubChem CID38124186
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CNC(=O)NC(C)C)cc3)CC2)cc1C
InChIInChI=1S/C24H32N4O4S/c1-17(2)26-24(30)25-16-20-6-8-21(9-7-20)23(29)27-11-13-28(14-12-27)33(31,32)22-10-5-18(3)19(4)15-22/h5-10,15,17H,11-14,16H2,1-4H3,(H2,25,26,30)
InChIKeyKHWGVXFXWWGTQB-UHFFFAOYSA-N
XLogP2.66
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8758014
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493647
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493650
1-[[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
CID 9162618
4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide
CID 38951767
4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide
CID 108736257
1-propan-2-yl-3-[[4-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]urea
CID 31364987
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46422068
1-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
CID 9273655
N-(2-chlorophenyl)-2-[4-[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]piperazin-1-yl]acetamide
CID 31333498
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea (CID 38124186) is 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CNC(=O)NC(C)C)cc3)CC2)cc1C.
What is the InChIKey of 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea?
The InChIKey is KHWGVXFXWWGTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-17(2)26-24(30)25-16-20-6-8-21(9-7-20)23(29)27-11-13-28(14-12-27)33(31,32)22-10-5-18(3)19(4)15-22/h5-10,15,17H,11-14,16H2,1-4H3,(H2,25,26,30).
What are the key properties of 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea?
1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea has a molecular weight of 472.61 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 38124186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).