N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide

C21H31N3O3S — CID 70939367

IUPACN-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCc1cc(-c2ncco2)ccc1NC[C@@H]1CCC(NS(=O)(=O)C(C)C)C(C)C1
InChIInChI=1S/C21H31N3O3S/c1-14(2)28(25,26)24-20-7-5-17(11-15(20)3)13-23-19-8-6-18(12-16(19)4)21-22-9-10-27-21/h6,8-10,12,14-15,17,20,23-24H,5,7,11,13H2,1-4H3/t15?,17-,20?/m1/s1
InChIKeyDVUBHSSCWYGLHX-RYZJOYRSSA-N
MW405.56 g/mol
LogP4.19
Rot. Bonds7

About N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide

N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 70939367) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID70939367
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCc1cc(-c2ncco2)ccc1NC[C@@H]1CCC(NS(=O)(=O)C(C)C)C(C)C1
InChIInChI=1S/C21H31N3O3S/c1-14(2)28(25,26)24-20-7-5-17(11-15(20)3)13-23-19-8-6-18(12-16(19)4)21-22-9-10-27-21/h6,8-10,12,14-15,17,20,23-24H,5,7,11,13H2,1-4H3/t15?,17-,20?/m1/s1
InChIKeyDVUBHSSCWYGLHX-RYZJOYRSSA-N
XLogP4.19
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide (CID 70939367) is N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide is Cc1cc(-c2ncco2)ccc1NC[C@@H]1CCC(NS(=O)(=O)C(C)C)C(C)C1.
What is the InChIKey of N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is DVUBHSSCWYGLHX-RYZJOYRSSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-14(2)28(25,26)24-20-7-5-17(11-15(20)3)13-23-19-8-6-18(12-16(19)4)21-22-9-10-27-21/h6,8-10,12,14-15,17,20,23-24H,5,7,11,13H2,1-4H3/t15?,17-,20?/m1/s1.
What are the key properties of N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 405.56 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2-methyl-4-[[2-methyl-4-(1,3-oxazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 70939367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).