1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea

C18H30N4O3S — CID 110403158

IUPAC1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCC(C(C)C)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H30N4O3S/c1-14(2)17(22-11-9-21(4)10-12-22)13-19-18(23)20-26(24,25)16-7-5-15(3)6-8-16/h5-8,14,17H,9-13H2,1-4H3,(H2,19,20,23)
InChIKeyZADBZKUIKDMPNP-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.25
Rot. Bonds6

About 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea

1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 110403158) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID110403158
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCC(C(C)C)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H30N4O3S/c1-14(2)17(22-11-9-21(4)10-12-22)13-19-18(23)20-26(24,25)16-7-5-15(3)6-8-16/h5-8,14,17H,9-13H2,1-4H3,(H2,19,20,23)
InChIKeyZADBZKUIKDMPNP-UHFFFAOYSA-N
XLogP1.25
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(4-methylphenoxy)acetamide
CID 110403144
1-(4-methylphenyl)sulfonyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 112503252
1-(4-methylphenyl)sulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 110747288
3-methyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 94249189
1-(4-acetylphenyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 134040587
1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 95570484
1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea
CID 95594910
1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 56813976
1-(4-methoxyphenyl)-3-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 30739567
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
3-chloro-4-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 110403191
1-(1-hydroxypropan-2-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 110895658

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea (CID 110403158) is 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NCC(C(C)C)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is ZADBZKUIKDMPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-14(2)17(22-11-9-21(4)10-12-22)13-19-18(23)20-26(24,25)16-7-5-15(3)6-8-16/h5-8,14,17H,9-13H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea?
1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 382.53 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 110403158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).