2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide

C14H19BrClNO2S — CID 114363633

IUPAC2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide
SMILESCCN(CC1CC1)S(=O)(=O)c1cc(CCl)cc(C)c1Br
InChIInChI=1S/C14H19BrClNO2S/c1-3-17(9-11-4-5-11)20(18,19)13-7-12(8-16)6-10(2)14(13)15/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyKRUCMWPKEWWMGB-UHFFFAOYSA-N
MW380.74 g/mol
LogP3.92
Rot. Bonds6

About 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide

2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide (PubChem CID 114363633) has the molecular formula C14H19BrClNO2S and a molecular weight of 380.74 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide
PubChem CID114363633
Molecular FormulaC14H19BrClNO2S
Molecular Weight380.74 g/mol
Exact Mass379.00
IUPAC Name2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide
SMILESCCN(CC1CC1)S(=O)(=O)c1cc(CCl)cc(C)c1Br
InChIInChI=1S/C14H19BrClNO2S/c1-3-17(9-11-4-5-11)20(18,19)13-7-12(8-16)6-10(2)14(13)15/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyKRUCMWPKEWWMGB-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
CID 107402760
2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 114363627
2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
CID 114363367
2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 114363768
2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 114363680
4-(aminomethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
CID 107398229
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 114363266
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261
2-bromo-N-(cyclobutylmethyl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114365049
5-(aminomethyl)-2-bromo-N-ethyl-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 114364129
2,5-dibromo-N,N-bis(cyclopropylmethyl)-4-methylbenzenesulfonamide
CID 81435152
2,4-dichloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107402761

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide (CID 114363633) is 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide is CCN(CC1CC1)S(=O)(=O)c1cc(CCl)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide?
The InChIKey is KRUCMWPKEWWMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2S/c1-3-17(9-11-4-5-11)20(18,19)13-7-12(8-16)6-10(2)14(13)15/h6-7,11H,3-5,8-9H2,1-2H3.
What are the key properties of 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide?
2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide has a molecular weight of 380.74 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide is sourced from PubChem (CID 114363633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).