N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C28H38N4O3S — CID 11168165

IUPACN-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)N(C)c3ccc4c(c3)nc(C(C)(C)C)n4CC3CCCCC3)ccc21
InChIInChI=1S/C28H38N4O3S/c1-28(2,3)27-29-23-17-21(11-13-24(23)32(27)19-20-9-7-6-8-10-20)31(5)36(33,34)22-12-14-25-26(18-22)35-16-15-30(25)4/h11-14,17-18,20H,6-10,15-16,19H2,1-5H3
InChIKeyJZUOWOXSNRIICY-UHFFFAOYSA-N
MW510.70 g/mol
LogP5.57
Rot. Bonds5

About N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 11168165) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID11168165
Molecular FormulaC28H38N4O3S
Molecular Weight510.70 g/mol
Exact Mass510.27
IUPAC NameN-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)N(C)c3ccc4c(c3)nc(C(C)(C)C)n4CC3CCCCC3)ccc21
InChIInChI=1S/C28H38N4O3S/c1-28(2,3)27-29-23-17-21(11-13-24(23)32(27)19-20-9-7-6-8-10-20)31(5)36(33,34)22-12-14-25-26(18-22)35-16-15-30(25)4/h11-14,17-18,20H,6-10,15-16,19H2,1-5H3
InChIKeyJZUOWOXSNRIICY-UHFFFAOYSA-N
XLogP5.57
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 11168165) is N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CN1CCOc2cc(S(=O)(=O)N(C)c3ccc4c(c3)nc(C(C)(C)C)n4CC3CCCCC3)ccc21.
What is the InChIKey of N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is JZUOWOXSNRIICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-28(2,3)27-29-23-17-21(11-13-24(23)32(27)19-20-9-7-6-8-10-20)31(5)36(33,34)22-12-14-25-26(18-22)35-16-15-30(25)4/h11-14,17-18,20H,6-10,15-16,19H2,1-5H3.
What are the key properties of N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 510.70 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 11168165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).