N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide

C27H37N5O5S2 — CID 68952814

IUPACN-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cn(C)cn2)ccc1S(=O)(=O)Nc1ccccc1CNC(C)CC1CCCCC1
InChIInChI=1S/C27H37N5O5S2/c1-20(15-21-9-5-4-6-10-21)28-17-22-11-7-8-12-24(22)31-38(33,34)26-14-13-23(16-25(26)37-3)30-39(35,36)27-18-32(2)19-29-27/h7-8,11-14,16,18-21,28,30-31H,4-6,9-10,15,17H2,1-3H3
InChIKeyBBAHFYXQUBJZHG-UHFFFAOYSA-N
MW575.76 g/mol
LogP4.48
Rot. Bonds12

About N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide

N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 68952814) has the molecular formula C27H37N5O5S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide
PubChem CID68952814
Molecular FormulaC27H37N5O5S2
Molecular Weight575.76 g/mol
Exact Mass575.22
IUPAC NameN-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cn(C)cn2)ccc1S(=O)(=O)Nc1ccccc1CNC(C)CC1CCCCC1
InChIInChI=1S/C27H37N5O5S2/c1-20(15-21-9-5-4-6-10-21)28-17-22-11-7-8-12-24(22)31-38(33,34)26-14-13-23(16-25(26)37-3)30-39(35,36)27-18-32(2)19-29-27/h7-8,11-14,16,18-21,28,30-31H,4-6,9-10,15,17H2,1-3H3
InChIKeyBBAHFYXQUBJZHG-UHFFFAOYSA-N
XLogP4.48
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.76
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide (CID 68952814) is N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide is COc1cc(NS(=O)(=O)c2cn(C)cn2)ccc1S(=O)(=O)Nc1ccccc1CNC(C)CC1CCCCC1.
What is the InChIKey of N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is BBAHFYXQUBJZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S2/c1-20(15-21-9-5-4-6-10-21)28-17-22-11-7-8-12-24(22)31-38(33,34)26-14-13-23(16-25(26)37-3)30-39(35,36)27-18-32(2)19-29-27/h7-8,11-14,16,18-21,28,30-31H,4-6,9-10,15,17H2,1-3H3.
What are the key properties of N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide?
N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 575.76 g/mol, XLogP of 4.48, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]-3-methoxyphenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 68952814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).