(3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

C14H20ClNO4S — CID 65373386

IUPAC(3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCC1CCC(OC(=O)c2cc(S(=O)(=O)Cl)cn2C)CC1C
InChIInChI=1S/C14H20ClNO4S/c1-9-4-5-11(6-10(9)2)20-14(17)13-7-12(8-16(13)3)21(15,18)19/h7-11H,4-6H2,1-3H3
InChIKeyBRXAPNWYUYFTNI-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.93
Rot. Bonds3

About (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

(3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 65373386) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID65373386
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name(3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCC1CCC(OC(=O)c2cc(S(=O)(=O)Cl)cn2C)CC1C
InChIInChI=1S/C14H20ClNO4S/c1-9-4-5-11(6-10(9)2)20-14(17)13-7-12(8-16(13)3)21(15,18)19/h7-11H,4-6H2,1-3H3
InChIKeyBRXAPNWYUYFTNI-UHFFFAOYSA-N
XLogP2.93
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 6623801
CID 6623801
CID 22515634
CID 22515634
CID 22515810
CID 22515810
CID 22515695
CID 22515695
CID 22515783
CID 22515783
CID 6623771
CID 6623771
CID 22515648
CID 22515648
CID 22515654
CID 22515654
CID 22515655
CID 22515655
CID 22515733
CID 22515733
CID 6625524
CID 6625524
CID 22515640
CID 22515640

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (CID 65373386) is (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is CC1CCC(OC(=O)c2cc(S(=O)(=O)Cl)cn2C)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is BRXAPNWYUYFTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-9-4-5-11(6-10(9)2)20-14(17)13-7-12(8-16(13)3)21(15,18)19/h7-11H,4-6H2,1-3H3.
What are the key properties of (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
(3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 333.84 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 65373386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).