N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide

C24H30ClN3O4S — CID 92669889

IUPACN-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O4S/c25-19-6-8-20(9-7-19)33(29,30)26-21-3-1-2-4-22(21)28-13-11-27(12-14-28)16-18-5-10-23-24(15-18)32-17-31-23/h5-10,15,21-22,26H,1-4,11-14,16-17H2/t21-,22-/m0/s1
InChIKeyRSBULXWVOAWDBH-VXKWHMMOSA-N
MW492.04 g/mol
LogP3.48
Rot. Bonds6

About N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide

N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide (PubChem CID 92669889) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide
PubChem CID92669889
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC NameN-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O4S/c25-19-6-8-20(9-7-19)33(29,30)26-21-3-1-2-4-22(21)28-13-11-27(12-14-28)16-18-5-10-23-24(15-18)32-17-31-23/h5-10,15,21-22,26H,1-4,11-14,16-17H2/t21-,22-/m0/s1
InChIKeyRSBULXWVOAWDBH-VXKWHMMOSA-N
XLogP3.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 17225692
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide
CID 45375240
4-chloro-N-(2-piperazin-1-ylcyclohexyl)benzenesulfonamide
CID 3148616
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 23604963
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
4-chloro-N-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 94784722
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide (CID 92669889) is N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide is O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide?
The InChIKey is RSBULXWVOAWDBH-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c25-19-6-8-20(9-7-19)33(29,30)26-21-3-1-2-4-22(21)28-13-11-27(12-14-28)16-18-5-10-23-24(15-18)32-17-31-23/h5-10,15,21-22,26H,1-4,11-14,16-17H2/t21-,22-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide?
N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide has a molecular weight of 492.04 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 92669889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).