5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

C25H31ClN2O3S2 — CID 68949193

IUPAC5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccccc2CN[C@@H](C)[C@@H](O)C2CCCCC2)sc2ccc(Cl)cc12
InChIInChI=1S/C25H31ClN2O3S2/c1-16-21-14-20(26)12-13-23(21)32-25(16)33(30,31)28-22-11-7-6-10-19(22)15-27-17(2)24(29)18-8-4-3-5-9-18/h6-7,10-14,17-18,24,27-29H,3-5,8-9,15H2,1-2H3/t17-,24+/m0/s1
InChIKeyBGDPWDPJPCBDBQ-BXKMTCNYSA-N
MW507.12 g/mol
LogP6.08
Rot. Bonds8

About 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 68949193) has the molecular formula C25H31ClN2O3S2 and a molecular weight of 507.12 g/mol. Its IUPAC name is 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID68949193
Molecular FormulaC25H31ClN2O3S2
Molecular Weight507.12 g/mol
Exact Mass506.15
IUPAC Name5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccccc2CN[C@@H](C)[C@@H](O)C2CCCCC2)sc2ccc(Cl)cc12
InChIInChI=1S/C25H31ClN2O3S2/c1-16-21-14-20(26)12-13-23(21)32-25(16)33(30,31)28-22-11-7-6-10-19(22)15-27-17(2)24(29)18-8-4-3-5-9-18/h6-7,10-14,17-18,24,27-29H,3-5,8-9,15H2,1-2H3/t17-,24+/m0/s1
InChIKeyBGDPWDPJPCBDBQ-BXKMTCNYSA-N
XLogP6.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.12
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 68949193) is 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2ccccc2CN[C@@H](C)[C@@H](O)C2CCCCC2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is BGDPWDPJPCBDBQ-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H31ClN2O3S2/c1-16-21-14-20(26)12-13-23(21)32-25(16)33(30,31)28-22-11-7-6-10-19(22)15-27-17(2)24(29)18-8-4-3-5-9-18/h6-7,10-14,17-18,24,27-29H,3-5,8-9,15H2,1-2H3/t17-,24+/m0/s1.
What are the key properties of 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 507.12 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[[(1S,2S)-1-cyclohexyl-1-hydroxypropan-2-yl]amino]methyl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 68949193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).