4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide

C13H20N2O4S2 — CID 717987

IUPAC4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H20N2O4S2/c1-2-9-15(10-11-3-4-11)21(18,19)13-7-5-12(6-8-13)20(14,16)17/h5-8,11H,2-4,9-10H2,1H3,(H2,14,16,17)
InChIKeySBKSRJVWTVDHAC-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.14
Rot. Bonds7

About 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide

4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide (PubChem CID 717987) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide
PubChem CID717987
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H20N2O4S2/c1-2-9-15(10-11-3-4-11)21(18,19)13-7-5-12(6-8-13)20(14,16)17/h5-8,11H,2-4,9-10H2,1H3,(H2,14,16,17)
InChIKeySBKSRJVWTVDHAC-UHFFFAOYSA-N
XLogP1.14
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide (CID 717987) is 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide is CCCN(CC1CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide?
The InChIKey is SBKSRJVWTVDHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-2-9-15(10-11-3-4-11)21(18,19)13-7-5-12(6-8-13)20(14,16)17/h5-8,11H,2-4,9-10H2,1H3,(H2,14,16,17).
What are the key properties of 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide?
4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide has a molecular weight of 332.45 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopropylmethyl)-4-N-propylbenzene-1,4-disulfonamide is sourced from PubChem (CID 717987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).