1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea

C22H29N3O5S2 — CID 44565119

IUPAC1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C22H29N3O5S2/c1-17-7-11-19(12-8-17)24-22(26)25-32(29,30)21-13-9-18(10-14-21)15-16-23-31(27,28)20-5-3-2-4-6-20/h2-6,9-10,13-14,17,19,23H,7-8,11-12,15-16H2,1H3,(H2,24,25,26)
InChIKeyBXKVRVBLONITHD-UHFFFAOYSA-N
MW479.62 g/mol
LogP2.77
Rot. Bonds8

About 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea

1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea (PubChem CID 44565119) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
PubChem CID44565119
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C22H29N3O5S2/c1-17-7-11-19(12-8-17)24-22(26)25-32(29,30)21-13-9-18(10-14-21)15-16-23-31(27,28)20-5-3-2-4-6-20/h2-6,9-10,13-14,17,19,23H,7-8,11-12,15-16H2,1H3,(H2,24,25,26)
InChIKeyBXKVRVBLONITHD-UHFFFAOYSA-N
XLogP2.77
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
The IUPAC name of 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea (CID 44565119) is 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea is CC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
The InChIKey is BXKVRVBLONITHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-17-7-11-19(12-8-17)24-22(26)25-32(29,30)21-13-9-18(10-14-21)15-16-23-31(27,28)20-5-3-2-4-6-20/h2-6,9-10,13-14,17,19,23H,7-8,11-12,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea has a molecular weight of 479.62 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea is sourced from PubChem (CID 44565119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).