bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane

C35H58BrN11O4S2 — CID 157072938

IUPACbromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane
SMILESC.C.CCBr.CCn1nnc(-c2cc(S(=O)(=O)NC)ccc2CC2CCCCC2)n1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C17H25N5O2S.C14H20N6O2S.C2H5Br.2CH4/c1-3-22-20-17(19-21-22)16-12-15(25(23,24)18-2)10-9-14(16)11-13-7-5-4-6-8-13;1-15-23(21,22)11-7-8-13(16-10-5-3-2-4-6-10)12(9-11)14-17-19-20-18-14;1-2-3;;/h9-10,12-13,18H,3-8,11H2,1-2H3;7-10,15-16H,2-6H2,1H3,(H,17,18,19,20);2H2,1H3;2*1H4
InChIKeyACQJPXBOFSRDHX-UHFFFAOYSA-N
MW840.96 g/mol
LogP6.58
Rot. Bonds11

About bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane

bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane (PubChem CID 157072938) has the molecular formula C35H58BrN11O4S2 and a molecular weight of 840.96 g/mol. Its IUPAC name is bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane.

Molecular Properties

Compound Namebromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane
PubChem CID157072938
Molecular FormulaC35H58BrN11O4S2
Molecular Weight840.96 g/mol
Exact Mass839.33
IUPAC Namebromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane
SMILESC.C.CCBr.CCn1nnc(-c2cc(S(=O)(=O)NC)ccc2CC2CCCCC2)n1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C17H25N5O2S.C14H20N6O2S.C2H5Br.2CH4/c1-3-22-20-17(19-21-22)16-12-15(25(23,24)18-2)10-9-14(16)11-13-7-5-4-6-8-13;1-15-23(21,22)11-7-8-13(16-10-5-3-2-4-6-10)12(9-11)14-17-19-20-18-14;1-2-3;;/h9-10,12-13,18H,3-8,11H2,1-2H3;7-10,15-16H,2-6H2,1H3,(H,17,18,19,20);2H2,1H3;2*1H4
InChIKeyACQJPXBOFSRDHX-UHFFFAOYSA-N
XLogP6.58
TPSA202.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.96
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane?
The IUPAC name of bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane (CID 157072938) is bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane.
What is the SMILES notation for bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane?
The canonical SMILES for bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane is C.C.CCBr.CCn1nnc(-c2cc(S(=O)(=O)NC)ccc2CC2CCCCC2)n1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2nn[nH]n2)c1.
What is the InChIKey of bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane?
The InChIKey is ACQJPXBOFSRDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S.C14H20N6O2S.C2H5Br.2CH4/c1-3-22-20-17(19-21-22)16-12-15(25(23,24)18-2)10-9-14(16)11-13-7-5-4-6-8-13;1-15-23(21,22)11-7-8-13(16-10-5-3-2-4-6-10)12(9-11)14-17-19-20-18-14;1-2-3;;/h9-10,12-13,18H,3-8,11H2,1-2H3;7-10,15-16H,2-6H2,1H3,(H,17,18,19,20);2H2,1H3;2*1H4.
What are the key properties of bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane?
bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane has a molecular weight of 840.96 g/mol, XLogP of 6.58, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;4-(cyclohexylamino)-N-methyl-3-(2H-tetrazol-5-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-(2-ethyltetrazol-5-yl)-N-methylbenzenesulfonamide;methane is sourced from PubChem (CID 157072938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).