2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide

C22H37N3O2S — CID 70939620

IUPAC2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide
SMILESCCC(C)(C)S(=O)(=O)NC1CCC(CNc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C22H37N3O2S/c1-4-22(2,3)28(26,27)24-20-9-7-18(8-10-20)17-23-19-11-13-21(14-12-19)25-15-5-6-16-25/h11-14,18,20,23-24H,4-10,15-17H2,1-3H3
InChIKeyWGFSGXUILSEYPW-UHFFFAOYSA-N
MW407.62 g/mol
LogP4.37
Rot. Bonds8

About 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide

2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide (PubChem CID 70939620) has the molecular formula C22H37N3O2S and a molecular weight of 407.62 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide
PubChem CID70939620
Molecular FormulaC22H37N3O2S
Molecular Weight407.62 g/mol
Exact Mass407.26
IUPAC Name2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide
SMILESCCC(C)(C)S(=O)(=O)NC1CCC(CNc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C22H37N3O2S/c1-4-22(2,3)28(26,27)24-20-9-7-18(8-10-20)17-23-19-11-13-21(14-12-19)25-15-5-6-16-25/h11-14,18,20,23-24H,4-10,15-17H2,1-3H3
InChIKeyWGFSGXUILSEYPW-UHFFFAOYSA-N
XLogP4.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939329
N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70910997
N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 118376519
N-[4-[(4-chloroanilino)methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70939433
N-(cyclohexylmethyl)-4-piperidin-1-ylaniline
CID 43228030
2-methyl-N-[4-[[4-(tetrazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70938893
N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 59549679
N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230320
2-methyl-N-[4-[(4-propan-2-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70938806
4-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-N-cyclohexylbenzenesulfonamide
CID 70939108
4-[[4-(tert-butylsulfonylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide
CID 70939054
N-[4-[[4-(4,5-dichloroimidazol-1-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70938882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide (CID 70939620) is 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide is CCC(C)(C)S(=O)(=O)NC1CCC(CNc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide?
The InChIKey is WGFSGXUILSEYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2S/c1-4-22(2,3)28(26,27)24-20-9-7-18(8-10-20)17-23-19-11-13-21(14-12-19)25-15-5-6-16-25/h11-14,18,20,23-24H,4-10,15-17H2,1-3H3.
What are the key properties of 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide?
2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide has a molecular weight of 407.62 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide is sourced from PubChem (CID 70939620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).