N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide

C25H33N3O3S2 — CID 68947422

IUPACN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide
SMILESCc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccccc2CNC(C)CC2CCCCC2)s1
InChIInChI=1S/C25H33N3O3S2/c1-17(15-20-9-5-4-6-10-20)26-16-21-11-7-8-12-22(21)28-33(29,30)24-14-13-23(32-24)25-18(2)27-31-19(25)3/h7-8,11-14,17,20,26,28H,4-6,9-10,15-16H2,1-3H3
InChIKeyOTXVPQTXMZAZFL-UHFFFAOYSA-N
MW487.69 g/mol
LogP6.27
Rot. Bonds9

About N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide

N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide (PubChem CID 68947422) has the molecular formula C25H33N3O3S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide
PubChem CID68947422
Molecular FormulaC25H33N3O3S2
Molecular Weight487.69 g/mol
Exact Mass487.20
IUPAC NameN-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide
SMILESCc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccccc2CNC(C)CC2CCCCC2)s1
InChIInChI=1S/C25H33N3O3S2/c1-17(15-20-9-5-4-6-10-20)26-16-21-11-7-8-12-22(21)28-33(29,30)24-14-13-23(32-24)25-18(2)27-31-19(25)3/h7-8,11-14,17,20,26,28H,4-6,9-10,15-16H2,1-3H3
InChIKeyOTXVPQTXMZAZFL-UHFFFAOYSA-N
XLogP6.27
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide (CID 68947422) is N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide is Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccccc2CNC(C)CC2CCCCC2)s1.
What is the InChIKey of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide?
The InChIKey is OTXVPQTXMZAZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S2/c1-17(15-20-9-5-4-6-10-20)26-16-21-11-7-8-12-22(21)28-33(29,30)24-14-13-23(32-24)25-18(2)27-31-19(25)3/h7-8,11-14,17,20,26,28H,4-6,9-10,15-16H2,1-3H3.
What are the key properties of N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide?
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide has a molecular weight of 487.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 68947422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).