N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide

C23H29N3O3S2 — CID 68951712

IUPACN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
SMILESCC(CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C23H29N3O3S2/c1-16(13-17-7-3-2-4-8-17)24-15-18-9-5-6-10-20(18)26-31(27,28)19-11-12-21-22(14-19)29-23(30)25-21/h5-6,9-12,14,16-17,24,26H,2-4,7-8,13,15H2,1H3,(H,25,30)
InChIKeyDQEYCCPRUWJQDT-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.74
Rot. Bonds8

About N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide

N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 68951712) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID68951712
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC NameN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
SMILESCC(CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C23H29N3O3S2/c1-16(13-17-7-3-2-4-8-17)24-15-18-9-5-6-10-20(18)26-31(27,28)19-11-12-21-22(14-19)29-23(30)25-21/h5-6,9-12,14,16-17,24,26H,2-4,7-8,13,15H2,1H3,(H,25,30)
InChIKeyDQEYCCPRUWJQDT-UHFFFAOYSA-N
XLogP5.74
TPSA87.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide
CID 68952611
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 68951530
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1,3-benzothiazole-6-sulfonamide
CID 68950626
[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-6-methyl-1H-benzimidazole-2-sulfonamide
CID 68952790
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-6-methoxypyridine-3-sulfonamide
CID 68951837
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1H-imidazole-5-sulfonamide
CID 68948836
N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide
CID 68950762
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-sulfonamide
CID 11978721
5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
CID 68947386
N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide
CID 68951708

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide (CID 68951712) is N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide is CC(CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is DQEYCCPRUWJQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-16(13-17-7-3-2-4-8-17)24-15-18-9-5-6-10-20(18)26-31(27,28)19-11-12-21-22(14-19)29-23(30)25-21/h5-6,9-12,14,16-17,24,26H,2-4,7-8,13,15H2,1H3,(H,25,30).
What are the key properties of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide?
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 459.64 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 68951712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).