1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane

C17H33N3O2S — CID 70411356

IUPAC1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane
SMILESC.CCCCCCCN(CC)Cc1ccc(NS(N)(=O)=O)cc1
InChIInChI=1S/C16H29N3O2S.CH4/c1-3-5-6-7-8-13-19(4-2)14-15-9-11-16(12-10-15)18-22(17,20)21;/h9-12,18H,3-8,13-14H2,1-2H3,(H2,17,20,21);1H4
InChIKeyVEKCMKLRRTYLHS-UHFFFAOYSA-N
MW343.54 g/mol
LogP3.73
Rot. Bonds11

About 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane

1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane (PubChem CID 70411356) has the molecular formula C17H33N3O2S and a molecular weight of 343.54 g/mol. Its IUPAC name is 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane.

Molecular Properties

Compound Name1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane
PubChem CID70411356
Molecular FormulaC17H33N3O2S
Molecular Weight343.54 g/mol
Exact Mass343.23
IUPAC Name1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane
SMILESC.CCCCCCCN(CC)Cc1ccc(NS(N)(=O)=O)cc1
InChIInChI=1S/C16H29N3O2S.CH4/c1-3-5-6-7-8-13-19(4-2)14-15-9-11-16(12-10-15)18-22(17,20)21;/h9-12,18H,3-8,13-14H2,1-2H3,(H2,17,20,21);1H4
InChIKeyVEKCMKLRRTYLHS-UHFFFAOYSA-N
XLogP3.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dibutylamino)butyl]-4-(sulfamoylamino)benzene
CID 70411428
1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene
CID 70411210
4-[[decyl(ethyl)amino]methyl]aniline
CID 63532932
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886
2-[4-[[butyl(ethyl)amino]methyl]phenyl]acetohydrazide
CID 105351648
4-[[hexyl(propyl)amino]methyl]aniline
CID 43383965
N-[4-[2-[ethyl(heptyl)amino]-1-hydroxyethyl]phenyl]ethanesulfonamide
CID 70412176
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952883
N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426449
N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 23316748
N,N-dibenzyldodecan-1-amine
CID 11508874
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892

Frequently Asked Questions

What is the IUPAC name of 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane?
The IUPAC name of 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane (CID 70411356) is 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane.
What is the SMILES notation for 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane?
The canonical SMILES for 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane is C.CCCCCCCN(CC)Cc1ccc(NS(N)(=O)=O)cc1.
What is the InChIKey of 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane?
The InChIKey is VEKCMKLRRTYLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S.CH4/c1-3-5-6-7-8-13-19(4-2)14-15-9-11-16(12-10-15)18-22(17,20)21;/h9-12,18H,3-8,13-14H2,1-2H3,(H2,17,20,21);1H4.
What are the key properties of 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane?
1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane has a molecular weight of 343.54 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane is sourced from PubChem (CID 70411356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).