N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide

C17H25N5O3S — CID 124849969

IUPACN-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide
SMILESCC(C)CCOc1ccc(S(=O)(=O)N[C@@H](C)c2nnnn2C2CC2)cc1
InChIInChI=1S/C17H25N5O3S/c1-12(2)10-11-25-15-6-8-16(9-7-15)26(23,24)19-13(3)17-18-20-21-22(17)14-4-5-14/h6-9,12-14,19H,4-5,10-11H2,1-3H3/t13-/m0/s1
InChIKeyPTRVRRAVAJPKJH-ZDUSSCGKSA-N
MW379.49 g/mol
LogP2.47
Rot. Bonds9

About N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide

N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide (PubChem CID 124849969) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide
PubChem CID124849969
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC NameN-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide
SMILESCC(C)CCOc1ccc(S(=O)(=O)N[C@@H](C)c2nnnn2C2CC2)cc1
InChIInChI=1S/C17H25N5O3S/c1-12(2)10-11-25-15-6-8-16(9-7-15)26(23,24)19-13(3)17-18-20-21-22(17)14-4-5-14/h6-9,12-14,19H,4-5,10-11H2,1-3H3/t13-/m0/s1
InChIKeyPTRVRRAVAJPKJH-ZDUSSCGKSA-N
XLogP2.47
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide (CID 124849969) is N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide is CC(C)CCOc1ccc(S(=O)(=O)N[C@@H](C)c2nnnn2C2CC2)cc1.
What is the InChIKey of N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide?
The InChIKey is PTRVRRAVAJPKJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-12(2)10-11-25-15-6-8-16(9-7-15)26(23,24)19-13(3)17-18-20-21-22(17)14-4-5-14/h6-9,12-14,19H,4-5,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide?
N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide has a molecular weight of 379.49 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-cyclopropyltetrazol-5-yl)ethyl]-4-(3-methylbutoxy)benzenesulfonamide is sourced from PubChem (CID 124849969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).